GENERAL INFO

Title: 000033617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.146988284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7724 2.5440 1.4376 5.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3941 -70.3451 -85.8998 -3.0002 2.8668 -2.2303

JOB |

Energies

Energy Value Units
SCF Done: -672.146968114 Eh
Zero-point correction 0.281960 Eh
Thermal correction to Energy 0.296939 Eh
Thermal correction to Enthalpy 0.297884 Eh
Thermal correction to Gibbs Free Energy 0.241466 Eh
Sum of electronic and zero-point Energies -671.865008 Eh
Sum of electronic and thermal Energies -671.850029 Eh
Sum of electronic and thermal Enthalpies -671.849085 Eh
Sum of electronic and thermal Free Energies -671.905502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6877 -1.8714 -1.2826 5.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2963 -70.5289 -85.6882 2.7172 -6.0041 -1.1547

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