GENERAL INFO

Title: 000087201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -746.892923095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3731 -0.4779 0.5970 1.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3380 -88.9370 -94.6943 -3.6439 -1.2434 3.9653

JOB |

Energies

Energy Value Units
SCF Done: -746.892901433 Eh
Zero-point correction 0.271809 Eh
Thermal correction to Energy 0.288400 Eh
Thermal correction to Enthalpy 0.289344 Eh
Thermal correction to Gibbs Free Energy 0.228702 Eh
Sum of electronic and zero-point Energies -746.621093 Eh
Sum of electronic and thermal Energies -746.604502 Eh
Sum of electronic and thermal Enthalpies -746.603558 Eh
Sum of electronic and thermal Free Energies -746.664199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3693 0.4368 -0.6366 1.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5129 -88.6105 -94.7439 3.3819 1.1506 3.9564

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