GENERAL INFO

Title: 000267427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O2
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: -1032.67405308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3023 1.9342 1.3072 2.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0839 -142.5870 -146.1506 11.1397 5.4987 8.8209

JOB |

Energies

Energy Value Units
SCF Done: -1032.67394012 Eh
Zero-point correction 0.349864 Eh
Thermal correction to Energy 0.372333 Eh
Thermal correction to Enthalpy 0.373277 Eh
Thermal correction to Gibbs Free Energy 0.293950 Eh
Sum of electronic and zero-point Energies -1032.324077 Eh
Sum of electronic and thermal Energies -1032.301608 Eh
Sum of electronic and thermal Enthalpies -1032.300663 Eh
Sum of electronic and thermal Free Energies -1032.379990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2791 0.9201 -2.1600 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3203 -151.4168 -136.8240 -9.6223 10.3753 -4.9497

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