GENERAL INFO

Title: 000292561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.919779308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4433 -2.2053 3.9239 5.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3600 -122.9620 -110.6037 8.9513 -4.4401 9.0457

JOB |

Energies

Energy Value Units
SCF Done: -877.919752026 Eh
Zero-point correction 0.274570 Eh
Thermal correction to Energy 0.290500 Eh
Thermal correction to Enthalpy 0.291445 Eh
Thermal correction to Gibbs Free Energy 0.229351 Eh
Sum of electronic and zero-point Energies -877.645182 Eh
Sum of electronic and thermal Energies -877.629252 Eh
Sum of electronic and thermal Enthalpies -877.628307 Eh
Sum of electronic and thermal Free Energies -877.690401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4818 -1.9024 -4.0463 5.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4672 -106.3684 -126.8332 -1.5498 9.7920 2.9459

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