GENERAL INFO

Title: 000019259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12967
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: -670.603976808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 0.4290 -1.1023 1.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4252 -91.2635 -86.2869 0.1264 -2.4238 0.1728

JOB |

Energies

Energy Value Units
SCF Done: -670.603927897 Eh
Zero-point correction 0.248682 Eh
Thermal correction to Energy 0.261881 Eh
Thermal correction to Enthalpy 0.262825 Eh
Thermal correction to Gibbs Free Energy 0.208921 Eh
Sum of electronic and zero-point Energies -670.355246 Eh
Sum of electronic and thermal Energies -670.342047 Eh
Sum of electronic and thermal Enthalpies -670.341103 Eh
Sum of electronic and thermal Free Energies -670.395007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3634 -0.5568 1.0348 1.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4069 -91.2204 -86.4484 -0.2590 2.0849 -0.4102

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