GENERAL INFO

Title: 000057359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -630.159090289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6488 4.6713 -0.6834 7.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1431 -74.2367 -84.5556 -12.1011 3.1778 -1.8452

JOB |

Energies

Energy Value Units
SCF Done: -630.159027772 Eh
Zero-point correction 0.195131 Eh
Thermal correction to Energy 0.208137 Eh
Thermal correction to Enthalpy 0.209081 Eh
Thermal correction to Gibbs Free Energy 0.155526 Eh
Sum of electronic and zero-point Energies -629.963896 Eh
Sum of electronic and thermal Energies -629.950891 Eh
Sum of electronic and thermal Enthalpies -629.949947 Eh
Sum of electronic and thermal Free Energies -630.003502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9855 4.2059 -0.8266 7.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2467 -73.2279 -84.6232 -11.6933 3.3009 -1.9349

Report data Creative Commons License
This HTML file Creative Commons License