GENERAL INFO

Title: 000263120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.243100355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0941 1.0842 -1.1857 1.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9643 -111.8201 -117.4862 -1.8307 3.8006 3.4122

JOB |

Energies

Energy Value Units
SCF Done: -847.243029187 Eh
Zero-point correction 0.330536 Eh
Thermal correction to Energy 0.349646 Eh
Thermal correction to Enthalpy 0.350590 Eh
Thermal correction to Gibbs Free Energy 0.281778 Eh
Sum of electronic and zero-point Energies -846.912494 Eh
Sum of electronic and thermal Energies -846.893384 Eh
Sum of electronic and thermal Enthalpies -846.892439 Eh
Sum of electronic and thermal Free Energies -846.961251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 -1.1183 -1.1577 1.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4452 -111.9356 -117.0893 -2.1311 -4.2574 -3.3316

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