GENERAL INFO

Title: 000187631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111393
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: -706.268873567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1400 -0.4349 1.1436 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6279 -92.1924 -94.5773 3.4433 -3.4035 -5.4876

JOB |

Energies

Energy Value Units
SCF Done: -706.268852547 Eh
Zero-point correction 0.209194 Eh
Thermal correction to Energy 0.221529 Eh
Thermal correction to Enthalpy 0.222473 Eh
Thermal correction to Gibbs Free Energy 0.171035 Eh
Sum of electronic and zero-point Energies -706.059659 Eh
Sum of electronic and thermal Energies -706.047324 Eh
Sum of electronic and thermal Enthalpies -706.046380 Eh
Sum of electronic and thermal Free Energies -706.097817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2098 0.4115 1.0123 2.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3773 -92.6066 -94.6612 3.4422 2.4371 5.1811

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