GENERAL INFO

Title: 000053570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -651.944218330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2521 2.7673 -1.2755 5.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6825 -88.0481 -94.5908 8.9057 -2.1233 1.3964

JOB |

Energies

Energy Value Units
SCF Done: -651.944223597 Eh
Zero-point correction 0.279197 Eh
Thermal correction to Energy 0.295620 Eh
Thermal correction to Enthalpy 0.296564 Eh
Thermal correction to Gibbs Free Energy 0.234841 Eh
Sum of electronic and zero-point Energies -651.665027 Eh
Sum of electronic and thermal Energies -651.648603 Eh
Sum of electronic and thermal Enthalpies -651.647659 Eh
Sum of electronic and thermal Free Energies -651.709383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1188 -2.8806 1.4499 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7266 -87.4308 -94.5718 -8.7071 2.6975 0.8509

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