GENERAL INFO

Title: 000006476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -669.441541170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4524 1.0003 0.2279 1.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8482 -84.4078 -96.0340 2.2377 -6.8928 9.0447

JOB |

Energies

Energy Value Units
SCF Done: -669.441513728 Eh
Zero-point correction 0.223834 Eh
Thermal correction to Energy 0.237693 Eh
Thermal correction to Enthalpy 0.238638 Eh
Thermal correction to Gibbs Free Energy 0.181043 Eh
Sum of electronic and zero-point Energies -669.217680 Eh
Sum of electronic and thermal Energies -669.203820 Eh
Sum of electronic and thermal Enthalpies -669.202876 Eh
Sum of electronic and thermal Free Energies -669.260471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5005 0.5584 -0.7737 1.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6707 -86.9501 -93.3896 -5.1333 -5.1130 -10.3092

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