GENERAL INFO

Title: 000241211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147096
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: -959.467383939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 0.0145 1.5112 1.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3255 -122.2066 -122.6858 31.7580 -0.3059 -0.4416

JOB |

Energies

Energy Value Units
SCF Done: -959.467372822 Eh
Zero-point correction 0.330361 Eh
Thermal correction to Energy 0.352450 Eh
Thermal correction to Enthalpy 0.353394 Eh
Thermal correction to Gibbs Free Energy 0.277411 Eh
Sum of electronic and zero-point Energies -959.137012 Eh
Sum of electronic and thermal Energies -959.114923 Eh
Sum of electronic and thermal Enthalpies -959.113979 Eh
Sum of electronic and thermal Free Energies -959.189962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 0.0099 -1.5101 1.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3360 -136.1917 -122.3965 -26.2482 0.1306 0.0368

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