GENERAL INFO

Title: 000095793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 2
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: -782.422107946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5949 0.2835 -0.0106 4.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2451 -106.4741 -107.8045 24.5533 0.0472 -0.0252

JOB |

Energies

Energy Value Units
SCF Done: -782.422105404 Eh
Zero-point correction 0.219928 Eh
Thermal correction to Energy 0.233740 Eh
Thermal correction to Enthalpy 0.234684 Eh
Thermal correction to Gibbs Free Energy 0.178766 Eh
Sum of electronic and zero-point Energies -782.202177 Eh
Sum of electronic and thermal Energies -782.188365 Eh
Sum of electronic and thermal Enthalpies -782.187421 Eh
Sum of electronic and thermal Free Energies -782.243339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5975 -0.2382 0.0118 4.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9185 -105.9973 -107.8043 -24.9850 -0.0577 -0.0181

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