GENERAL INFO

Title: 000254366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O
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: -955.195745931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3331 -0.7084 -2.0208 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1093 -127.3458 -121.8748 -2.8442 0.3732 -0.8909

JOB |

Energies

Energy Value Units
SCF Done: -955.195761675 Eh
Zero-point correction 0.306214 Eh
Thermal correction to Energy 0.324359 Eh
Thermal correction to Enthalpy 0.325303 Eh
Thermal correction to Gibbs Free Energy 0.258404 Eh
Sum of electronic and zero-point Energies -954.889548 Eh
Sum of electronic and thermal Energies -954.871403 Eh
Sum of electronic and thermal Enthalpies -954.870459 Eh
Sum of electronic and thermal Free Energies -954.937357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4643 -0.2989 2.0952 2.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4445 -127.5990 -122.5007 2.0045 0.2032 1.9791

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