GENERAL INFO

Title: 000149806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82883
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: -859.860921434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7475 4.1523 0.3158 4.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0857 -97.8579 -113.7654 -0.9410 -4.0712 -8.2443

JOB |

Energies

Energy Value Units
SCF Done: -859.860911552 Eh
Zero-point correction 0.264847 Eh
Thermal correction to Energy 0.282866 Eh
Thermal correction to Enthalpy 0.283810 Eh
Thermal correction to Gibbs Free Energy 0.217555 Eh
Sum of electronic and zero-point Energies -859.596065 Eh
Sum of electronic and thermal Energies -859.578045 Eh
Sum of electronic and thermal Enthalpies -859.577101 Eh
Sum of electronic and thermal Free Energies -859.643357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5832 -3.8848 1.5711 4.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1924 -94.4811 -117.3817 -0.4374 4.0717 2.2566

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