GENERAL INFO

Title: 000155494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -731.860689998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 -3.4461 -1.2147 3.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7780 -102.3842 -103.0485 3.4439 -2.5395 5.2099

JOB |

Energies

Energy Value Units
SCF Done: -731.860700301 Eh
Zero-point correction 0.290272 Eh
Thermal correction to Energy 0.307076 Eh
Thermal correction to Enthalpy 0.308020 Eh
Thermal correction to Gibbs Free Energy 0.244417 Eh
Sum of electronic and zero-point Energies -731.570428 Eh
Sum of electronic and thermal Energies -731.553624 Eh
Sum of electronic and thermal Enthalpies -731.552680 Eh
Sum of electronic and thermal Free Energies -731.616283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0497 3.5191 -0.9824 3.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8292 -101.9863 -103.7191 2.8181 2.9931 -5.0708

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