GENERAL INFO

Title: 000055504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 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: -822.630595675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1606 0.3400 0.0077 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7921 -98.6900 -122.6875 -10.9680 0.2218 -0.1853

JOB |

Energies

Energy Value Units
SCF Done: -822.630586217 Eh
Zero-point correction 0.255951 Eh
Thermal correction to Energy 0.271147 Eh
Thermal correction to Enthalpy 0.272092 Eh
Thermal correction to Gibbs Free Energy 0.214199 Eh
Sum of electronic and zero-point Energies -822.374635 Eh
Sum of electronic and thermal Energies -822.359439 Eh
Sum of electronic and thermal Enthalpies -822.358495 Eh
Sum of electronic and thermal Free Energies -822.416387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 0.3320 -0.0042 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1224 -98.5546 -122.6894 11.0600 0.0316 0.0087

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