GENERAL INFO

Title: 000267545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2
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: -762.775967762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8111 2.9741 -1.4975 3.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3785 -92.8778 -105.0328 0.5460 -10.7722 -5.7573

JOB |

Energies

Energy Value Units
SCF Done: -762.775960984 Eh
Zero-point correction 0.247710 Eh
Thermal correction to Energy 0.263354 Eh
Thermal correction to Enthalpy 0.264299 Eh
Thermal correction to Gibbs Free Energy 0.202797 Eh
Sum of electronic and zero-point Energies -762.528251 Eh
Sum of electronic and thermal Energies -762.512607 Eh
Sum of electronic and thermal Enthalpies -762.511662 Eh
Sum of electronic and thermal Free Energies -762.573164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8026 -3.0818 -1.2734 3.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7090 -92.3852 -105.5220 0.6565 10.4320 4.8320

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