GENERAL INFO

Title: 000028390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.448402707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1710 -2.2214 3.0050 3.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6342 -88.8974 -79.7163 -2.3196 7.0052 4.0524

JOB |

Energies

Energy Value Units
SCF Done: -595.448366909 Eh
Zero-point correction 0.241400 Eh
Thermal correction to Energy 0.254856 Eh
Thermal correction to Enthalpy 0.255801 Eh
Thermal correction to Gibbs Free Energy 0.201589 Eh
Sum of electronic and zero-point Energies -595.206967 Eh
Sum of electronic and thermal Energies -595.193510 Eh
Sum of electronic and thermal Enthalpies -595.192566 Eh
Sum of electronic and thermal Free Energies -595.246778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2207 2.7094 2.5697 3.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6621 -90.5221 -78.3076 -2.7862 -6.1450 -2.4550

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