GENERAL INFO

Title: 000297644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189018
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: -847.201382693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3202 1.0781 -1.0054 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9902 -110.6410 -120.5937 -3.2430 3.7345 0.3727

JOB |

Energies

Energy Value Units
SCF Done: -847.201448604 Eh
Zero-point correction 0.332842 Eh
Thermal correction to Energy 0.349112 Eh
Thermal correction to Enthalpy 0.350056 Eh
Thermal correction to Gibbs Free Energy 0.289772 Eh
Sum of electronic and zero-point Energies -846.868607 Eh
Sum of electronic and thermal Energies -846.852337 Eh
Sum of electronic and thermal Enthalpies -846.851393 Eh
Sum of electronic and thermal Free Energies -846.911677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3432 -0.7713 1.2136 2.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6167 -111.1077 -120.3245 1.9606 -4.0983 -1.7256

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