GENERAL INFO

Title: 000258765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.630356930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4113 4.3348 1.0291 6.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5738 -85.3212 -96.7509 2.0654 4.0210 -3.0013

JOB |

Energies

Energy Value Units
SCF Done: -724.630307878 Eh
Zero-point correction 0.240568 Eh
Thermal correction to Energy 0.255400 Eh
Thermal correction to Enthalpy 0.256344 Eh
Thermal correction to Gibbs Free Energy 0.196486 Eh
Sum of electronic and zero-point Energies -724.389740 Eh
Sum of electronic and thermal Energies -724.374908 Eh
Sum of electronic and thermal Enthalpies -724.373964 Eh
Sum of electronic and thermal Free Energies -724.433822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6403 -3.8883 1.6287 6.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2837 -84.8646 -97.1941 -0.0335 -3.8689 0.7115

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