GENERAL INFO

Title: 000210398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -746.726386295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8840 0.8472 0.8620 3.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4846 -92.1812 -107.0441 -5.9814 3.8285 2.6704

JOB |

Energies

Energy Value Units
SCF Done: -746.726389849 Eh
Zero-point correction 0.257342 Eh
Thermal correction to Energy 0.273236 Eh
Thermal correction to Enthalpy 0.274180 Eh
Thermal correction to Gibbs Free Energy 0.213099 Eh
Sum of electronic and zero-point Energies -746.469048 Eh
Sum of electronic and thermal Energies -746.453154 Eh
Sum of electronic and thermal Enthalpies -746.452210 Eh
Sum of electronic and thermal Free Energies -746.513291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8841 -0.8280 -0.8799 3.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5591 -92.2023 -107.0595 6.2499 -3.5869 2.6830

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