GENERAL INFO

Title: 000140722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72474
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: -669.394254945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9978 -3.1236 -0.2696 6.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2736 -95.4692 -79.1034 -6.6654 0.0065 -1.2986

JOB |

Energies

Energy Value Units
SCF Done: -669.394257282 Eh
Zero-point correction 0.221516 Eh
Thermal correction to Energy 0.235972 Eh
Thermal correction to Enthalpy 0.236916 Eh
Thermal correction to Gibbs Free Energy 0.177029 Eh
Sum of electronic and zero-point Energies -669.172741 Eh
Sum of electronic and thermal Energies -669.158286 Eh
Sum of electronic and thermal Enthalpies -669.157342 Eh
Sum of electronic and thermal Free Energies -669.217229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9820 -3.1616 0.1495 6.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8558 -95.5817 -79.0472 -7.6263 0.9862 0.8440

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