GENERAL INFO

Title: 000008678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -610.438961975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5197 1.2991 0.9209 1.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3872 -72.2159 -81.2738 3.2016 6.3436 2.5722

JOB |

Energies

Energy Value Units
SCF Done: -610.438953607 Eh
Zero-point correction 0.221081 Eh
Thermal correction to Energy 0.235489 Eh
Thermal correction to Enthalpy 0.236433 Eh
Thermal correction to Gibbs Free Energy 0.179600 Eh
Sum of electronic and zero-point Energies -610.217873 Eh
Sum of electronic and thermal Energies -610.203464 Eh
Sum of electronic and thermal Enthalpies -610.202520 Eh
Sum of electronic and thermal Free Energies -610.259354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4239 1.0557 -1.2302 1.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0132 -73.9724 -79.1220 -2.1408 7.0583 -4.8337

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