GENERAL INFO

Title: 000149269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84197
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: -668.211411387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.6575 0.0000 1.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3849 -79.0637 -94.2869 -0.0009 -2.8995 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -668.211417728 Eh
Zero-point correction 0.201708 Eh
Thermal correction to Energy 0.214548 Eh
Thermal correction to Enthalpy 0.215492 Eh
Thermal correction to Gibbs Free Energy 0.162106 Eh
Sum of electronic and zero-point Energies -668.009710 Eh
Sum of electronic and thermal Energies -667.996870 Eh
Sum of electronic and thermal Enthalpies -667.995926 Eh
Sum of electronic and thermal Free Energies -668.049312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.6575 0.0001 1.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3036 -78.8528 -94.3683 0.0001 2.3424 0.0006

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