GENERAL INFO

Title: 000036852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23540
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: -630.144254788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4695 -3.2172 0.0323 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5081 -74.9986 -85.7752 -17.0249 0.1309 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -630.144251622 Eh
Zero-point correction 0.195587 Eh
Thermal correction to Energy 0.208203 Eh
Thermal correction to Enthalpy 0.209147 Eh
Thermal correction to Gibbs Free Energy 0.154500 Eh
Sum of electronic and zero-point Energies -629.948664 Eh
Sum of electronic and thermal Energies -629.936049 Eh
Sum of electronic and thermal Enthalpies -629.935105 Eh
Sum of electronic and thermal Free Energies -629.989752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4019 -3.2473 0.0253 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2769 -75.8989 -85.7751 -16.4387 0.0947 0.0090

Report data Creative Commons License
This HTML file Creative Commons License