GENERAL INFO

Title: 000092154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60211
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: -630.191752258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6852 1.7649 -0.0783 2.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2397 -77.6332 -91.3217 -0.7568 -7.9173 6.7940

JOB |

Energies

Energy Value Units
SCF Done: -630.191723604 Eh
Zero-point correction 0.196826 Eh
Thermal correction to Energy 0.208778 Eh
Thermal correction to Enthalpy 0.209722 Eh
Thermal correction to Gibbs Free Energy 0.157419 Eh
Sum of electronic and zero-point Energies -629.994898 Eh
Sum of electronic and thermal Energies -629.982946 Eh
Sum of electronic and thermal Enthalpies -629.982001 Eh
Sum of electronic and thermal Free Energies -630.034305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7853 0.5923 -1.5567 2.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3097 -83.5990 -85.1019 -7.1931 -2.7755 -9.8595

Report data Creative Commons License
This HTML file Creative Commons License