GENERAL INFO

Title: 000102225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82125
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: -847.231245727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5018 -3.3344 0.7393 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9032 -111.1618 -120.1288 -0.9372 4.8256 1.4472

JOB |

Energies

Energy Value Units
SCF Done: -847.231251931 Eh
Zero-point correction 0.333143 Eh
Thermal correction to Energy 0.350192 Eh
Thermal correction to Enthalpy 0.351137 Eh
Thermal correction to Gibbs Free Energy 0.289587 Eh
Sum of electronic and zero-point Energies -846.898109 Eh
Sum of electronic and thermal Energies -846.881059 Eh
Sum of electronic and thermal Enthalpies -846.880115 Eh
Sum of electronic and thermal Free Energies -846.941665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5012 3.3284 0.7667 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6928 -111.0341 -120.1793 -0.6450 -4.8035 -1.4245

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