GENERAL INFO

Title: 000142512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -848.385262027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -1.2654 1.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0509 -115.7146 -111.5562 0.0180 -0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -848.385283930 Eh
Zero-point correction 0.350962 Eh
Thermal correction to Energy 0.370755 Eh
Thermal correction to Enthalpy 0.371699 Eh
Thermal correction to Gibbs Free Energy 0.303743 Eh
Sum of electronic and zero-point Energies -848.034322 Eh
Sum of electronic and thermal Energies -848.014529 Eh
Sum of electronic and thermal Enthalpies -848.013585 Eh
Sum of electronic and thermal Free Energies -848.081541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 1.2653 1.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0502 -115.7141 -111.6057 0.0569 -0.0004 -0.0022

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