GENERAL INFO

Title: 000072303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -845.990752952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8394 0.8324 0.5322 2.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1094 -111.1583 -103.7406 5.9702 -8.1147 -12.4282

JOB |

Energies

Energy Value Units
SCF Done: -845.990688644 Eh
Zero-point correction 0.304903 Eh
Thermal correction to Energy 0.324353 Eh
Thermal correction to Enthalpy 0.325297 Eh
Thermal correction to Gibbs Free Energy 0.255413 Eh
Sum of electronic and zero-point Energies -845.685785 Eh
Sum of electronic and thermal Energies -845.666336 Eh
Sum of electronic and thermal Enthalpies -845.665392 Eh
Sum of electronic and thermal Free Energies -845.735275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8603 0.3410 -0.8850 2.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3229 -93.8534 -119.3810 -8.2632 -1.0278 4.2796

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