GENERAL INFO

Title: 000102717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -655.749820835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1891 -0.1730 0.3144 0.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4702 -80.8624 -91.6549 -0.7076 7.3960 -0.9067

JOB |

Energies

Energy Value Units
SCF Done: -655.749841433 Eh
Zero-point correction 0.282851 Eh
Thermal correction to Energy 0.296822 Eh
Thermal correction to Enthalpy 0.297766 Eh
Thermal correction to Gibbs Free Energy 0.239310 Eh
Sum of electronic and zero-point Energies -655.466991 Eh
Sum of electronic and thermal Energies -655.453020 Eh
Sum of electronic and thermal Enthalpies -655.452075 Eh
Sum of electronic and thermal Free Energies -655.510532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2194 -0.1643 -0.2994 0.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2515 -80.9222 -92.8454 0.8450 7.1048 0.8296

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