GENERAL INFO

Title: 000223398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N
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: -711.707874458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8737 1.7618 -0.4244 2.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8228 -97.0217 -106.3341 4.2791 -3.1020 1.7307

JOB |

Energies

Energy Value Units
SCF Done: -711.707837701 Eh
Zero-point correction 0.287859 Eh
Thermal correction to Energy 0.304602 Eh
Thermal correction to Enthalpy 0.305547 Eh
Thermal correction to Gibbs Free Energy 0.239403 Eh
Sum of electronic and zero-point Energies -711.419979 Eh
Sum of electronic and thermal Energies -711.403235 Eh
Sum of electronic and thermal Enthalpies -711.402291 Eh
Sum of electronic and thermal Free Energies -711.468434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9459 1.7494 -0.3066 2.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0153 -97.1822 -106.0229 4.3294 -2.9174 2.1300

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