GENERAL INFO

Title: 000004646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -761.540056602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1382 0.0073 -4.1209 4.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6526 -96.0726 -98.7887 0.3865 -4.9024 -1.8320

JOB |

Energies

Energy Value Units
SCF Done: -761.540040791 Eh
Zero-point correction 0.223252 Eh
Thermal correction to Energy 0.238210 Eh
Thermal correction to Enthalpy 0.239154 Eh
Thermal correction to Gibbs Free Energy 0.177892 Eh
Sum of electronic and zero-point Energies -761.316789 Eh
Sum of electronic and thermal Energies -761.301831 Eh
Sum of electronic and thermal Enthalpies -761.300887 Eh
Sum of electronic and thermal Free Energies -761.362148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2339 4.0677 0.4577 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9322 -98.1611 -96.5982 -4.7416 1.0917 -1.8447

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