GENERAL INFO

Title: 000129165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 5
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: -996.540703362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3596 -3.2052 1.9799 3.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9787 -125.2171 -130.6477 -9.3303 -7.9685 -7.1160

JOB |

Energies

Energy Value Units
SCF Done: -996.540645598 Eh
Zero-point correction 0.326730 Eh
Thermal correction to Energy 0.348118 Eh
Thermal correction to Enthalpy 0.349062 Eh
Thermal correction to Gibbs Free Energy 0.272713 Eh
Sum of electronic and zero-point Energies -996.213916 Eh
Sum of electronic and thermal Energies -996.192528 Eh
Sum of electronic and thermal Enthalpies -996.191584 Eh
Sum of electronic and thermal Free Energies -996.267933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4307 3.1647 2.0299 3.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4772 -126.8343 -130.9600 -7.7039 6.3502 7.9077

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