GENERAL INFO

Title: 000061053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -745.764013643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8028 3.2044 -0.4166 3.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6073 -102.0176 -95.4029 -4.5591 -2.9770 0.2996

JOB |

Energies

Energy Value Units
SCF Done: -745.763995188 Eh
Zero-point correction 0.248433 Eh
Thermal correction to Energy 0.264864 Eh
Thermal correction to Enthalpy 0.265808 Eh
Thermal correction to Gibbs Free Energy 0.202641 Eh
Sum of electronic and zero-point Energies -745.515562 Eh
Sum of electronic and thermal Energies -745.499131 Eh
Sum of electronic and thermal Enthalpies -745.498187 Eh
Sum of electronic and thermal Free Energies -745.561355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8757 -3.1679 -0.3711 3.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4916 -102.4250 -95.6915 -5.3197 -0.5438 -0.3958

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