GENERAL INFO

Title: 000112518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1031.51230234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0030 0.0123 0.0059 4.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5760 -137.8546 -149.6018 4.2255 -0.0431 -9.7383

JOB |

Energies

Energy Value Units
SCF Done: -1031.51228459 Eh
Zero-point correction 0.328961 Eh
Thermal correction to Energy 0.350767 Eh
Thermal correction to Enthalpy 0.351711 Eh
Thermal correction to Gibbs Free Energy 0.275325 Eh
Sum of electronic and zero-point Energies -1031.183323 Eh
Sum of electronic and thermal Energies -1031.161518 Eh
Sum of electronic and thermal Enthalpies -1031.160574 Eh
Sum of electronic and thermal Free Energies -1031.236960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0036 0.0042 -0.0073 4.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7090 -139.0703 -148.4201 -3.8783 0.2862 -10.3565

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