GENERAL INFO

Title: 000073995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 2 O 1
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: -876.679610222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5945 3.6060 0.8734 8.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5746 -115.5880 -123.6505 -10.3361 7.6761 4.6634

JOB |

Energies

Energy Value Units
SCF Done: -876.679549364 Eh
Zero-point correction 0.249561 Eh
Thermal correction to Energy 0.265195 Eh
Thermal correction to Enthalpy 0.266139 Eh
Thermal correction to Gibbs Free Energy 0.205692 Eh
Sum of electronic and zero-point Energies -876.429988 Eh
Sum of electronic and thermal Energies -876.414355 Eh
Sum of electronic and thermal Enthalpies -876.413410 Eh
Sum of electronic and thermal Free Energies -876.473857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9042 2.9434 0.5507 8.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2178 -113.6974 -124.3546 -8.5686 8.2079 4.2192

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