GENERAL INFO

Title: 000055657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36986
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: -761.567463697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4188 -9.2006 0.3624 9.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3948 -115.5991 -100.5225 0.1788 0.7974 0.4159

JOB |

Energies

Energy Value Units
SCF Done: -761.567471090 Eh
Zero-point correction 0.224527 Eh
Thermal correction to Energy 0.238612 Eh
Thermal correction to Enthalpy 0.239556 Eh
Thermal correction to Gibbs Free Energy 0.183842 Eh
Sum of electronic and zero-point Energies -761.342945 Eh
Sum of electronic and thermal Energies -761.328859 Eh
Sum of electronic and thermal Enthalpies -761.327915 Eh
Sum of electronic and thermal Free Energies -761.383629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6111 -8.6639 -0.3945 9.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9833 -115.8927 -100.5534 -5.8262 0.2990 -0.6008

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