GENERAL INFO

Title: 000165635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103764
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: -685.458592020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7640 -3.2824 -0.5466 3.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2084 -75.9548 -87.6554 -3.1903 9.8833 -0.3696

JOB |

Energies

Energy Value Units
SCF Done: -685.458599485 Eh
Zero-point correction 0.213483 Eh
Thermal correction to Energy 0.227028 Eh
Thermal correction to Enthalpy 0.227972 Eh
Thermal correction to Gibbs Free Energy 0.172534 Eh
Sum of electronic and zero-point Energies -685.245117 Eh
Sum of electronic and thermal Energies -685.231572 Eh
Sum of electronic and thermal Enthalpies -685.230628 Eh
Sum of electronic and thermal Free Energies -685.286065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7623 3.2958 0.4650 3.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1027 -75.9977 -88.3374 2.8399 -9.8786 -0.2798

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