GENERAL INFO

Title: 000228379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142384
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: -732.828589707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4104 0.3731 -2.6169 2.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5549 -100.3501 -109.9703 -0.1372 -0.9222 -4.6790

JOB |

Energies

Energy Value Units
SCF Done: -732.828547956 Eh
Zero-point correction 0.297713 Eh
Thermal correction to Energy 0.314489 Eh
Thermal correction to Enthalpy 0.315433 Eh
Thermal correction to Gibbs Free Energy 0.253400 Eh
Sum of electronic and zero-point Energies -732.530835 Eh
Sum of electronic and thermal Energies -732.514059 Eh
Sum of electronic and thermal Enthalpies -732.513115 Eh
Sum of electronic and thermal Free Energies -732.575148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3982 0.4049 2.6185 2.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5148 -100.1298 -110.3906 0.3495 -1.2546 4.0171

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