GENERAL INFO

Title: 000299283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O2
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: -727.061332363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6290 1.9294 -0.0001 2.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9442 -90.1567 -103.6581 4.1899 -0.0032 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -727.061337770 Eh
Zero-point correction 0.201809 Eh
Thermal correction to Energy 0.215997 Eh
Thermal correction to Enthalpy 0.216941 Eh
Thermal correction to Gibbs Free Energy 0.158060 Eh
Sum of electronic and zero-point Energies -726.859529 Eh
Sum of electronic and thermal Energies -726.845341 Eh
Sum of electronic and thermal Enthalpies -726.844397 Eh
Sum of electronic and thermal Free Energies -726.903278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6437 1.9245 0.0001 2.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8793 -89.9747 -103.6583 -4.1229 -0.0032 -0.0002

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