GENERAL INFO

Title: 000242811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O
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: -735.145060005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1111 -0.0986 -1.2570 1.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3280 -102.9632 -108.5270 3.5505 -1.5442 -3.0256

JOB |

Energies

Energy Value Units
SCF Done: -735.145044514 Eh
Zero-point correction 0.337382 Eh
Thermal correction to Energy 0.357476 Eh
Thermal correction to Enthalpy 0.358420 Eh
Thermal correction to Gibbs Free Energy 0.285848 Eh
Sum of electronic and zero-point Energies -734.807663 Eh
Sum of electronic and thermal Energies -734.787568 Eh
Sum of electronic and thermal Enthalpies -734.786624 Eh
Sum of electronic and thermal Free Energies -734.859197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1233 0.1687 -1.2480 1.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2457 -99.9615 -109.4831 1.6164 -0.1201 -1.2591

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