GENERAL INFO

Title: 000031666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -724.680585050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7684 1.8445 0.4835 3.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4073 -88.7183 -95.5995 1.5821 -6.9848 0.2593

JOB |

Energies

Energy Value Units
SCF Done: -724.680582307 Eh
Zero-point correction 0.244317 Eh
Thermal correction to Energy 0.257436 Eh
Thermal correction to Enthalpy 0.258380 Eh
Thermal correction to Gibbs Free Energy 0.204264 Eh
Sum of electronic and zero-point Energies -724.436266 Eh
Sum of electronic and thermal Energies -724.423146 Eh
Sum of electronic and thermal Enthalpies -724.422202 Eh
Sum of electronic and thermal Free Energies -724.476319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7392 -1.9361 0.2185 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1550 -89.2721 -95.9110 0.4077 7.5600 -1.5845

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