GENERAL INFO

Title: 000111623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -846.034905574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0006 -3.2043 3.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0885 -104.6578 -121.7120 0.0095 0.0005 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -846.034904840 Eh
Zero-point correction 0.308680 Eh
Thermal correction to Energy 0.327015 Eh
Thermal correction to Enthalpy 0.327960 Eh
Thermal correction to Gibbs Free Energy 0.261224 Eh
Sum of electronic and zero-point Energies -845.726225 Eh
Sum of electronic and thermal Energies -845.707890 Eh
Sum of electronic and thermal Enthalpies -845.706945 Eh
Sum of electronic and thermal Free Energies -845.773681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 3.2043 3.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0886 -104.6577 -122.0178 -0.0159 -0.0006 0.0019

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