GENERAL INFO

Title: 000161812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101514
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: -669.447399858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0461 0.3954 0.6527 2.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6207 -100.2175 -80.1242 -7.9025 -0.0459 -4.0837

JOB |

Energies

Energy Value Units
SCF Done: -669.447394339 Eh
Zero-point correction 0.223332 Eh
Thermal correction to Energy 0.236842 Eh
Thermal correction to Enthalpy 0.237786 Eh
Thermal correction to Gibbs Free Energy 0.180226 Eh
Sum of electronic and zero-point Energies -669.224063 Eh
Sum of electronic and thermal Energies -669.210552 Eh
Sum of electronic and thermal Enthalpies -669.209608 Eh
Sum of electronic and thermal Free Energies -669.267168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0509 -0.3798 0.6468 2.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2623 -100.4778 -79.9971 -7.7204 0.0192 3.8659

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