GENERAL INFO

Title: 000268150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4
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: -959.505454269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4873 1.1151 -2.4165 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9307 -120.1742 -124.8141 6.8408 -3.9516 8.3710

JOB |

Energies

Energy Value Units
SCF Done: -959.505411404 Eh
Zero-point correction 0.336302 Eh
Thermal correction to Energy 0.355338 Eh
Thermal correction to Enthalpy 0.356282 Eh
Thermal correction to Gibbs Free Energy 0.286921 Eh
Sum of electronic and zero-point Energies -959.169109 Eh
Sum of electronic and thermal Energies -959.150074 Eh
Sum of electronic and thermal Enthalpies -959.149130 Eh
Sum of electronic and thermal Free Energies -959.218490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5481 -0.6599 -2.5662 2.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8974 -118.4447 -127.6659 5.0524 4.7644 -7.6547

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