GENERAL INFO

Title: 000011826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -728.277570175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6333 -0.5830 0.0010 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7968 -95.2460 -87.3190 0.7454 0.0046 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -728.277534448 Eh
Zero-point correction 0.223540 Eh
Thermal correction to Energy 0.236491 Eh
Thermal correction to Enthalpy 0.237435 Eh
Thermal correction to Gibbs Free Energy 0.182800 Eh
Sum of electronic and zero-point Energies -728.053994 Eh
Sum of electronic and thermal Energies -728.041044 Eh
Sum of electronic and thermal Enthalpies -728.040099 Eh
Sum of electronic and thermal Free Energies -728.094734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6851 -0.4081 0.0004 1.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4935 -95.3210 -87.3197 0.7326 0.0048 0.0015

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