GENERAL INFO

Title: 000288463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184157
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: -959.466923289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2893 4.7809 -1.2808 4.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4757 -127.2786 -127.5884 4.5316 4.8527 10.0433

JOB |

Energies

Energy Value Units
SCF Done: -959.466957821 Eh
Zero-point correction 0.329460 Eh
Thermal correction to Energy 0.350848 Eh
Thermal correction to Enthalpy 0.351792 Eh
Thermal correction to Gibbs Free Energy 0.278964 Eh
Sum of electronic and zero-point Energies -959.137498 Eh
Sum of electronic and thermal Energies -959.116110 Eh
Sum of electronic and thermal Enthalpies -959.115166 Eh
Sum of electronic and thermal Free Energies -959.187994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1064 -4.8266 -1.1292 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7583 -127.9548 -127.0629 4.5891 -4.6138 -10.2975

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