GENERAL INFO

Title: 000132834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -725.884925168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6935 -2.3600 -0.5544 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6922 -103.3900 -95.1633 -14.5152 -0.6510 -0.8180

JOB |

Energies

Energy Value Units
SCF Done: -725.884946231 Eh
Zero-point correction 0.263957 Eh
Thermal correction to Energy 0.279415 Eh
Thermal correction to Enthalpy 0.280359 Eh
Thermal correction to Gibbs Free Energy 0.220741 Eh
Sum of electronic and zero-point Energies -725.620989 Eh
Sum of electronic and thermal Energies -725.605531 Eh
Sum of electronic and thermal Enthalpies -725.604587 Eh
Sum of electronic and thermal Free Energies -725.664205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7502 -2.3056 0.5023 3.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4546 -104.0430 -95.1310 13.3506 -0.2203 0.7273

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