GENERAL INFO

Title: 000126187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.640720864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1897 -2.0032 0.4569 3.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0783 -56.4224 -83.0511 -6.2518 -0.9896 -1.8845

JOB |

Energies

Energy Value Units
SCF Done: -594.640712039 Eh
Zero-point correction 0.233724 Eh
Thermal correction to Energy 0.246335 Eh
Thermal correction to Enthalpy 0.247279 Eh
Thermal correction to Gibbs Free Energy 0.195086 Eh
Sum of electronic and zero-point Energies -594.406988 Eh
Sum of electronic and thermal Energies -594.394377 Eh
Sum of electronic and thermal Enthalpies -594.393433 Eh
Sum of electronic and thermal Free Energies -594.445626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2951 -1.4292 -0.5283 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3382 -56.5030 -82.9646 7.1918 -0.8953 2.3341

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