GENERAL INFO

Title: 000015623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.499633789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7776 0.5486 -0.7666 1.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0601 -78.5250 -86.4653 2.3308 -2.7744 -2.9528

JOB |

Energies

Energy Value Units
SCF Done: -632.499676056 Eh
Zero-point correction 0.240439 Eh
Thermal correction to Energy 0.254247 Eh
Thermal correction to Enthalpy 0.255191 Eh
Thermal correction to Gibbs Free Energy 0.200300 Eh
Sum of electronic and zero-point Energies -632.259237 Eh
Sum of electronic and thermal Energies -632.245429 Eh
Sum of electronic and thermal Enthalpies -632.244485 Eh
Sum of electronic and thermal Free Energies -632.299376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7825 -0.4849 0.8036 1.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0280 -79.0540 -85.9941 -2.1288 2.8171 -3.5382

Report data Creative Commons License
This HTML file Creative Commons License