GENERAL INFO

Title: 000112064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -847.241675022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8131 -1.4696 2.0771 3.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4601 -114.5403 -119.0383 3.1043 -5.6165 4.1527

JOB |

Energies

Energy Value Units
SCF Done: -847.241679809 Eh
Zero-point correction 0.329457 Eh
Thermal correction to Energy 0.348202 Eh
Thermal correction to Enthalpy 0.349146 Eh
Thermal correction to Gibbs Free Energy 0.284011 Eh
Sum of electronic and zero-point Energies -846.912223 Eh
Sum of electronic and thermal Energies -846.893478 Eh
Sum of electronic and thermal Enthalpies -846.892534 Eh
Sum of electronic and thermal Free Energies -846.957669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7875 1.5597 2.0330 3.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5727 -114.6391 -118.9721 3.1207 5.6073 -4.1883

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