GENERAL INFO

Title: 000140635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -691.399510829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5281 1.8767 0.0033 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9231 -92.9442 -91.5302 -3.6635 0.0369 0.0533

JOB |

Energies

Energy Value Units
SCF Done: -691.399505403 Eh
Zero-point correction 0.241023 Eh
Thermal correction to Energy 0.255394 Eh
Thermal correction to Enthalpy 0.256339 Eh
Thermal correction to Gibbs Free Energy 0.196653 Eh
Sum of electronic and zero-point Energies -691.158483 Eh
Sum of electronic and thermal Energies -691.144111 Eh
Sum of electronic and thermal Enthalpies -691.143167 Eh
Sum of electronic and thermal Free Energies -691.202853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5402 1.8730 0.0320 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9982 -93.0532 -91.5328 3.2754 0.0971 -0.0877

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