GENERAL INFO

Title: 000258464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.813957846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8754 -0.9428 -0.5723 2.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3689 -106.0765 -93.5856 1.2570 5.3380 7.1624

JOB |

Energies

Energy Value Units
SCF Done: -732.813960485 Eh
Zero-point correction 0.296122 Eh
Thermal correction to Energy 0.313763 Eh
Thermal correction to Enthalpy 0.314707 Eh
Thermal correction to Gibbs Free Energy 0.249285 Eh
Sum of electronic and zero-point Energies -732.517839 Eh
Sum of electronic and thermal Energies -732.500198 Eh
Sum of electronic and thermal Enthalpies -732.499253 Eh
Sum of electronic and thermal Free Energies -732.564675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 -0.6219 -0.6800 2.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6843 -109.2448 -92.2409 -1.3182 6.6683 -1.2077

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