GENERAL INFO

Title: 000032108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19768
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: -706.245437059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8048 0.0240 0.6371 2.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4948 -103.3728 -94.3032 -2.5163 -10.7243 2.5293

JOB |

Energies

Energy Value Units
SCF Done: -706.245453747 Eh
Zero-point correction 0.207339 Eh
Thermal correction to Energy 0.220869 Eh
Thermal correction to Enthalpy 0.221813 Eh
Thermal correction to Gibbs Free Energy 0.166238 Eh
Sum of electronic and zero-point Energies -706.038115 Eh
Sum of electronic and thermal Energies -706.024585 Eh
Sum of electronic and thermal Enthalpies -706.023641 Eh
Sum of electronic and thermal Free Energies -706.079215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7963 -0.0569 -0.6714 2.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8066 -103.1564 -94.7709 2.9215 10.1894 2.8420

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