GENERAL INFO

Title: 000089389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: -706.226756691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9639 -3.0316 -0.9869 3.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1706 -84.6979 -101.7887 -11.7644 -3.3358 -4.8712

JOB |

Energies

Energy Value Units
SCF Done: -706.226781003 Eh
Zero-point correction 0.206603 Eh
Thermal correction to Energy 0.220541 Eh
Thermal correction to Enthalpy 0.221486 Eh
Thermal correction to Gibbs Free Energy 0.164650 Eh
Sum of electronic and zero-point Energies -706.020178 Eh
Sum of electronic and thermal Energies -706.006240 Eh
Sum of electronic and thermal Enthalpies -706.005295 Eh
Sum of electronic and thermal Free Energies -706.062131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7672 3.2017 -0.5039 3.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6827 -88.0530 -99.8840 -11.6293 0.3910 8.4329

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