GENERAL INFO

Title: 000151393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94422
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: -761.565299339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1002 -2.0012 1.4100 3.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4989 -96.1958 -99.2490 5.7023 10.8641 -2.8002

JOB |

Energies

Energy Value Units
SCF Done: -761.565280546 Eh
Zero-point correction 0.224473 Eh
Thermal correction to Energy 0.239220 Eh
Thermal correction to Enthalpy 0.240164 Eh
Thermal correction to Gibbs Free Energy 0.179589 Eh
Sum of electronic and zero-point Energies -761.340808 Eh
Sum of electronic and thermal Energies -761.326061 Eh
Sum of electronic and thermal Enthalpies -761.325116 Eh
Sum of electronic and thermal Free Energies -761.385692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0482 2.4456 0.5747 3.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4402 -94.7531 -100.4924 1.3947 -11.8402 0.9584

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