GENERAL INFO

Title: 000183180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 1
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: -848.233705240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5481 0.9529 -1.1969 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3813 -112.1403 -133.6558 -3.7752 7.4826 0.1469

JOB |

Energies

Energy Value Units
SCF Done: -848.233747682 Eh
Zero-point correction 0.343219 Eh
Thermal correction to Energy 0.360175 Eh
Thermal correction to Enthalpy 0.361119 Eh
Thermal correction to Gibbs Free Energy 0.298840 Eh
Sum of electronic and zero-point Energies -847.890529 Eh
Sum of electronic and thermal Energies -847.873573 Eh
Sum of electronic and thermal Enthalpies -847.872629 Eh
Sum of electronic and thermal Free Energies -847.934908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 -1.1446 -1.0169 1.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1538 -112.8422 -133.0316 -4.8185 -6.4388 -3.8388

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