GENERAL INFO

Title: 000061046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -807.938922395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3695 -0.1747 -0.0504 1.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6358 -91.3699 -120.2850 5.5188 -0.3692 0.6393

JOB |

Energies

Energy Value Units
SCF Done: -807.938919769 Eh
Zero-point correction 0.301024 Eh
Thermal correction to Energy 0.319474 Eh
Thermal correction to Enthalpy 0.320418 Eh
Thermal correction to Gibbs Free Energy 0.252521 Eh
Sum of electronic and zero-point Energies -807.637896 Eh
Sum of electronic and thermal Energies -807.619446 Eh
Sum of electronic and thermal Enthalpies -807.618501 Eh
Sum of electronic and thermal Free Energies -807.686399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3709 -0.1697 0.0172 1.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9616 -91.2899 -120.3118 -5.4316 0.0187 0.1798

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