GENERAL INFO

Title: 000163948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 2
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: -799.601191642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4901 -1.2660 -2.0016 2.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6619 -95.2090 -107.9073 -11.6421 -7.6687 0.4700

JOB |

Energies

Energy Value Units
SCF Done: -799.601192482 Eh
Zero-point correction 0.229484 Eh
Thermal correction to Energy 0.244592 Eh
Thermal correction to Enthalpy 0.245536 Eh
Thermal correction to Gibbs Free Energy 0.187130 Eh
Sum of electronic and zero-point Energies -799.371709 Eh
Sum of electronic and thermal Energies -799.356601 Eh
Sum of electronic and thermal Enthalpies -799.355657 Eh
Sum of electronic and thermal Free Energies -799.414063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 1.2280 2.0257 2.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9964 -94.8748 -108.0603 11.3520 7.4530 0.8212

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