GENERAL INFO

Title: /AB-DB Intercalating agents - Ethidium +1 Intercalating agents - Ethidium +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500167
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H20N3
Calculation type: Geometry optimization Minimum
Method(s): #B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -976.467884203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 -0.7572 0.0618 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2370 -88.5800 -134.4532 -10.3725 10.1365 -8.2338

JOB |

Energies

Energy Value Units
SCF Done: -976.467884203 Eh
Zero-point correction 0.366787 Eh
Thermal correction to Energy 0.386993 Eh
Thermal correction to Enthalpy 0.387937 Eh
Thermal correction to Gibbs Free Energy 0.318446 Eh
Sum of electronic and zero-point Energies -976.101097 Eh
Sum of electronic and thermal Energies -976.080891 Eh
Sum of electronic and thermal Enthalpies -976.079947 Eh
Sum of electronic and thermal Free Energies -976.149438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 -0.7572 0.0619 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2371 -88.5800 -134.4532 -10.3725 10.1364 -8.2338

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