GENERAL INFO

Title: 000060524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -670.548354564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6496 -1.4086 -0.1580 3.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5503 -95.1872 -85.6714 -1.7067 2.0982 -4.2019

JOB |

Energies

Energy Value Units
SCF Done: -670.548348785 Eh
Zero-point correction 0.248863 Eh
Thermal correction to Energy 0.261661 Eh
Thermal correction to Enthalpy 0.262605 Eh
Thermal correction to Gibbs Free Energy 0.207950 Eh
Sum of electronic and zero-point Energies -670.299486 Eh
Sum of electronic and thermal Energies -670.286688 Eh
Sum of electronic and thermal Enthalpies -670.285743 Eh
Sum of electronic and thermal Free Energies -670.340399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6666 -1.3811 0.1042 3.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0853 -95.5679 -85.2030 1.9279 2.2468 3.6877

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