GENERAL INFO

Title: 000016870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -668.206654551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5846 1.9853 0.7243 3.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0999 -100.5927 -89.6519 -7.1940 -0.9693 -0.7161

JOB |

Energies

Energy Value Units
SCF Done: -668.206688089 Eh
Zero-point correction 0.201757 Eh
Thermal correction to Energy 0.214976 Eh
Thermal correction to Enthalpy 0.215920 Eh
Thermal correction to Gibbs Free Energy 0.161269 Eh
Sum of electronic and zero-point Energies -668.004931 Eh
Sum of electronic and thermal Energies -667.991712 Eh
Sum of electronic and thermal Enthalpies -667.990768 Eh
Sum of electronic and thermal Free Energies -668.045419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6059 -2.0587 0.3448 3.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9240 -100.3831 -89.7571 -8.0121 -0.5329 -1.3788

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