GENERAL INFO

Title: 000078166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53324
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: -706.304872257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1840 1.5004 0.1603 6.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3068 -79.8403 -93.0794 2.7708 -2.1892 -4.1871

JOB |

Energies

Energy Value Units
SCF Done: -706.304866293 Eh
Zero-point correction 0.209048 Eh
Thermal correction to Energy 0.222186 Eh
Thermal correction to Enthalpy 0.223130 Eh
Thermal correction to Gibbs Free Energy 0.168868 Eh
Sum of electronic and zero-point Energies -706.095818 Eh
Sum of electronic and thermal Energies -706.082681 Eh
Sum of electronic and thermal Enthalpies -706.081737 Eh
Sum of electronic and thermal Free Energies -706.135999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2363 -1.2314 -0.3289 6.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8087 -78.4692 -94.2509 -1.6892 1.1135 -1.7557

Report data Creative Commons License
This HTML file Creative Commons License