GENERAL INFO

Title: 000269036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163931
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: -727.115409705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4175 1.5945 -0.0004 3.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5261 -97.6349 -100.6088 15.6738 0.0021 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -727.115411434 Eh
Zero-point correction 0.203007 Eh
Thermal correction to Energy 0.216364 Eh
Thermal correction to Enthalpy 0.217308 Eh
Thermal correction to Gibbs Free Energy 0.162721 Eh
Sum of electronic and zero-point Energies -726.912404 Eh
Sum of electronic and thermal Energies -726.899048 Eh
Sum of electronic and thermal Enthalpies -726.898103 Eh
Sum of electronic and thermal Free Energies -726.952691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4374 -1.5513 0.0004 3.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5383 -97.9442 -100.6087 -15.8582 -0.0022 -0.0007

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