GENERAL INFO

Title: 000141231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73523
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: -846.037887638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2147 2.0130 -0.1501 2.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2534 -113.9213 -112.2024 -1.0262 0.9357 -2.8663

JOB |

Energies

Energy Value Units
SCF Done: -846.037841882 Eh
Zero-point correction 0.305811 Eh
Thermal correction to Energy 0.324639 Eh
Thermal correction to Enthalpy 0.325583 Eh
Thermal correction to Gibbs Free Energy 0.257306 Eh
Sum of electronic and zero-point Energies -845.732031 Eh
Sum of electronic and thermal Energies -845.713203 Eh
Sum of electronic and thermal Enthalpies -845.712259 Eh
Sum of electronic and thermal Free Energies -845.780536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0986 1.7041 1.0987 2.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6436 -110.1550 -115.6460 -1.2847 0.4675 -1.7513

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