GENERAL INFO

Title: 000074911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -647.419941822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.2907 -0.0007 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1767 -62.7376 -85.6216 0.0004 0.0155 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -647.419941830 Eh
Zero-point correction 0.204542 Eh
Thermal correction to Energy 0.216534 Eh
Thermal correction to Enthalpy 0.217479 Eh
Thermal correction to Gibbs Free Energy 0.165168 Eh
Sum of electronic and zero-point Energies -647.215399 Eh
Sum of electronic and thermal Energies -647.203407 Eh
Sum of electronic and thermal Enthalpies -647.202463 Eh
Sum of electronic and thermal Free Energies -647.254774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.2907 0.0007 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1767 -63.8658 -85.6216 -0.0001 0.0115 -0.0006

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