GENERAL INFO

Title: 000188957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 3
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: -859.881051047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1479 -2.2789 -0.2831 2.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0073 -102.7756 -108.6757 -9.2117 -2.2415 0.7853

JOB |

Energies

Energy Value Units
SCF Done: -859.881083089 Eh
Zero-point correction 0.267831 Eh
Thermal correction to Energy 0.284922 Eh
Thermal correction to Enthalpy 0.285866 Eh
Thermal correction to Gibbs Free Energy 0.223030 Eh
Sum of electronic and zero-point Energies -859.613252 Eh
Sum of electronic and thermal Energies -859.596161 Eh
Sum of electronic and thermal Enthalpies -859.595217 Eh
Sum of electronic and thermal Free Energies -859.658053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2695 2.2217 -0.5331 2.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8953 -104.3881 -108.3077 9.0453 -1.7569 -1.7482

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