GENERAL INFO

Title: 000045100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 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: -653.076206039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5555 -1.4024 -0.3294 2.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4407 -93.5226 -88.7048 -1.1460 -3.3223 1.0756

JOB |

Energies

Energy Value Units
SCF Done: -653.076224538 Eh
Zero-point correction 0.300992 Eh
Thermal correction to Energy 0.316787 Eh
Thermal correction to Enthalpy 0.317731 Eh
Thermal correction to Gibbs Free Energy 0.258590 Eh
Sum of electronic and zero-point Energies -652.775233 Eh
Sum of electronic and thermal Energies -652.759438 Eh
Sum of electronic and thermal Enthalpies -652.758493 Eh
Sum of electronic and thermal Free Energies -652.817635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8172 1.0614 -0.2587 2.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3536 -93.6196 -89.1140 0.9057 3.0829 -0.2432

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