GENERAL INFO

Title: 000167432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -690.187907361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8669 1.4188 1.1197 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1660 -87.8766 -95.7118 -7.5795 -5.9549 2.7250

JOB |

Energies

Energy Value Units
SCF Done: -690.187911568 Eh
Zero-point correction 0.218354 Eh
Thermal correction to Energy 0.232283 Eh
Thermal correction to Enthalpy 0.233227 Eh
Thermal correction to Gibbs Free Energy 0.176658 Eh
Sum of electronic and zero-point Energies -689.969557 Eh
Sum of electronic and thermal Energies -689.955628 Eh
Sum of electronic and thermal Enthalpies -689.954684 Eh
Sum of electronic and thermal Free Energies -690.011253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7224 -1.7397 1.0244 3.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2653 -88.8491 -96.7864 -8.4560 4.5792 -0.6918

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