GENERAL INFO

Title: 000244827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.204068813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.9851 -0.2604 1.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6590 -136.6772 -136.1627 12.7686 -12.2410 3.2578

JOB |

Energies

Energy Value Units
SCF Done: -954.204029129 Eh
Zero-point correction 0.294608 Eh
Thermal correction to Energy 0.315379 Eh
Thermal correction to Enthalpy 0.316323 Eh
Thermal correction to Gibbs Free Energy 0.240788 Eh
Sum of electronic and zero-point Energies -953.909421 Eh
Sum of electronic and thermal Energies -953.888650 Eh
Sum of electronic and thermal Enthalpies -953.887706 Eh
Sum of electronic and thermal Free Energies -953.963241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0288 1.0039 0.1711 1.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4371 -138.3612 -133.9744 18.2920 -5.2588 1.8009

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