GENERAL INFO

Title: 000078562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -609.343411569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1519 5.3739 0.0028 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0302 -66.9786 -81.4875 -8.6184 -0.0192 -0.0546

JOB |

Energies

Energy Value Units
SCF Done: -609.343413495 Eh
Zero-point correction 0.199981 Eh
Thermal correction to Energy 0.213297 Eh
Thermal correction to Enthalpy 0.214241 Eh
Thermal correction to Gibbs Free Energy 0.159338 Eh
Sum of electronic and zero-point Energies -609.143433 Eh
Sum of electronic and thermal Energies -609.130117 Eh
Sum of electronic and thermal Enthalpies -609.129173 Eh
Sum of electronic and thermal Free Energies -609.184075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1754 5.3600 -0.0005 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8316 -67.6535 -81.4875 7.7225 -0.0172 0.0591

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