GENERAL INFO

Title: 000078644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52943
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: -706.285547929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -1.9893 0.0007 1.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2513 -91.4902 -89.6248 4.0149 0.0008 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -706.285551532 Eh
Zero-point correction 0.208154 Eh
Thermal correction to Energy 0.220580 Eh
Thermal correction to Enthalpy 0.221525 Eh
Thermal correction to Gibbs Free Energy 0.167697 Eh
Sum of electronic and zero-point Energies -706.077397 Eh
Sum of electronic and thermal Energies -706.064971 Eh
Sum of electronic and thermal Enthalpies -706.064027 Eh
Sum of electronic and thermal Free Energies -706.117854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.9893 0.0023 1.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2752 -91.3322 -89.6248 -4.0534 0.0066 0.0080

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