GENERAL INFO

Title: 000288042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -956.362285295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1464 -3.1472 -1.2947 4.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2120 -107.4682 -138.7632 -5.4019 -6.3600 4.7555

JOB |

Energies

Energy Value Units
SCF Done: -956.362251515 Eh
Zero-point correction 0.327756 Eh
Thermal correction to Energy 0.346950 Eh
Thermal correction to Enthalpy 0.347894 Eh
Thermal correction to Gibbs Free Energy 0.280430 Eh
Sum of electronic and zero-point Energies -956.034495 Eh
Sum of electronic and thermal Energies -956.015301 Eh
Sum of electronic and thermal Enthalpies -956.014357 Eh
Sum of electronic and thermal Free Energies -956.081822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4397 -2.8670 1.1939 4.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0450 -109.1600 -138.8268 10.3435 -5.8231 -2.2976

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