GENERAL INFO

Title: 000026433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16967
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: -685.446313901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3615 -5.1775 -0.3106 5.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2969 -89.7173 -90.0614 0.9167 -5.1555 -5.0274

JOB |

Energies

Energy Value Units
SCF Done: -685.446314825 Eh
Zero-point correction 0.212061 Eh
Thermal correction to Energy 0.225807 Eh
Thermal correction to Enthalpy 0.226752 Eh
Thermal correction to Gibbs Free Energy 0.171354 Eh
Sum of electronic and zero-point Energies -685.234254 Eh
Sum of electronic and thermal Energies -685.220507 Eh
Sum of electronic and thermal Enthalpies -685.219563 Eh
Sum of electronic and thermal Free Energies -685.274961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2992 5.1897 0.1006 5.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2797 -90.8515 -89.6273 -0.1489 5.3152 -4.8435

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