GENERAL INFO

Title: 000207853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -595.779457259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6227 -4.4862 0.6073 12.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
3.9323 -74.6184 -78.8624 5.6245 5.2758 -1.7534

JOB |

Energies

Energy Value Units
SCF Done: -595.779465039 Eh
Zero-point correction 0.253841 Eh
Thermal correction to Energy 0.268051 Eh
Thermal correction to Enthalpy 0.268995 Eh
Thermal correction to Gibbs Free Energy 0.211990 Eh
Sum of electronic and zero-point Energies -595.525624 Eh
Sum of electronic and thermal Energies -595.511414 Eh
Sum of electronic and thermal Enthalpies -595.510470 Eh
Sum of electronic and thermal Free Energies -595.567475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7225 4.1878 -0.0470 11.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.0712 -74.1732 -80.1045 1.4119 0.0373 0.0964

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