GENERAL INFO

Title: 000175724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 3
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: -885.496687849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4078 0.0522 -0.1602 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9434 -115.1092 -123.9238 -0.1623 1.4006 -1.7021

JOB |

Energies

Energy Value Units
SCF Done: -885.496699395 Eh
Zero-point correction 0.355959 Eh
Thermal correction to Energy 0.372196 Eh
Thermal correction to Enthalpy 0.373140 Eh
Thermal correction to Gibbs Free Energy 0.313097 Eh
Sum of electronic and zero-point Energies -885.140741 Eh
Sum of electronic and thermal Energies -885.124504 Eh
Sum of electronic and thermal Enthalpies -885.123559 Eh
Sum of electronic and thermal Free Energies -885.183602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4066 0.0597 0.1871 4.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4137 -115.0533 -123.9589 0.2113 1.4904 1.5584

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