GENERAL INFO

Title: 000086529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -886.473963108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0545 0.2896 1.2311 2.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2748 -118.6842 -125.2260 -21.0920 -4.7879 -1.6480

JOB |

Energies

Energy Value Units
SCF Done: -886.473986303 Eh
Zero-point correction 0.361555 Eh
Thermal correction to Energy 0.379895 Eh
Thermal correction to Enthalpy 0.380839 Eh
Thermal correction to Gibbs Free Energy 0.315969 Eh
Sum of electronic and zero-point Energies -886.112431 Eh
Sum of electronic and thermal Energies -886.094091 Eh
Sum of electronic and thermal Enthalpies -886.093147 Eh
Sum of electronic and thermal Free Energies -886.158017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0625 0.3535 1.2008 2.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4086 -119.5761 -125.1206 -21.2547 -4.3684 -1.5407

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