GENERAL INFO

Title: 000149046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -975.238779504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2052 -0.7924 -3.6433 4.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5634 -106.0271 -135.3827 3.9900 -6.8694 -1.5825

JOB |

Energies

Energy Value Units
SCF Done: -975.238789779 Eh
Zero-point correction 0.302543 Eh
Thermal correction to Energy 0.323891 Eh
Thermal correction to Enthalpy 0.324835 Eh
Thermal correction to Gibbs Free Energy 0.248254 Eh
Sum of electronic and zero-point Energies -974.936247 Eh
Sum of electronic and thermal Energies -974.914899 Eh
Sum of electronic and thermal Enthalpies -974.913955 Eh
Sum of electronic and thermal Free Energies -974.990536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7221 -1.4431 3.8313 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1437 -105.7214 -135.8104 0.9807 -5.6106 3.4348

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