GENERAL INFO

Title: 000086161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53765
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: -706.263289794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8492 -1.9455 1.4725 3.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7393 -83.0645 -93.0466 -7.7707 9.6819 6.1714

JOB |

Energies

Energy Value Units
SCF Done: -706.263332658 Eh
Zero-point correction 0.208624 Eh
Thermal correction to Energy 0.221331 Eh
Thermal correction to Enthalpy 0.222275 Eh
Thermal correction to Gibbs Free Energy 0.168396 Eh
Sum of electronic and zero-point Energies -706.054709 Eh
Sum of electronic and thermal Energies -706.042001 Eh
Sum of electronic and thermal Enthalpies -706.041057 Eh
Sum of electronic and thermal Free Energies -706.094937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6958 1.7170 1.9635 3.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0009 -81.7113 -95.1186 -7.3025 -10.6808 -3.1672

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