GENERAL INFO

Title: 000097173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -685.422283378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8576 -0.7697 -0.5743 3.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6407 -84.4359 -90.5118 -2.8320 0.6273 0.2908

JOB |

Energies

Energy Value Units
SCF Done: -685.422279783 Eh
Zero-point correction 0.208971 Eh
Thermal correction to Energy 0.223359 Eh
Thermal correction to Enthalpy 0.224303 Eh
Thermal correction to Gibbs Free Energy 0.166580 Eh
Sum of electronic and zero-point Energies -685.213308 Eh
Sum of electronic and thermal Energies -685.198921 Eh
Sum of electronic and thermal Enthalpies -685.197977 Eh
Sum of electronic and thermal Free Energies -685.255699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9559 0.3925 0.0101 3.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2557 -84.9702 -90.2692 -3.3176 0.0219 0.0127

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