GENERAL INFO

Title: 000081988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -573.444981492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7876 -4.5604 0.0102 5.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0845 -69.1771 -82.4436 9.6383 0.3858 0.2402

JOB |

Energies

Energy Value Units
SCF Done: -573.444970980 Eh
Zero-point correction 0.223562 Eh
Thermal correction to Energy 0.237378 Eh
Thermal correction to Enthalpy 0.238322 Eh
Thermal correction to Gibbs Free Energy 0.181977 Eh
Sum of electronic and zero-point Energies -573.221409 Eh
Sum of electronic and thermal Energies -573.207593 Eh
Sum of electronic and thermal Enthalpies -573.206649 Eh
Sum of electronic and thermal Free Energies -573.262994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6998 -4.6321 0.0052 5.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9470 -70.1900 -82.4530 -10.0599 -0.0125 -0.0003

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