GENERAL INFO

Title: 000297391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O4
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: -921.407355075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3742 0.5639 1.8089 1.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8019 -115.1389 -124.3413 0.6763 -6.6839 -1.7534

JOB |

Energies

Energy Value Units
SCF Done: -921.407294351 Eh
Zero-point correction 0.325296 Eh
Thermal correction to Energy 0.346243 Eh
Thermal correction to Enthalpy 0.347187 Eh
Thermal correction to Gibbs Free Energy 0.273809 Eh
Sum of electronic and zero-point Energies -921.081999 Eh
Sum of electronic and thermal Energies -921.061052 Eh
Sum of electronic and thermal Enthalpies -921.060108 Eh
Sum of electronic and thermal Free Energies -921.133485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3742 -0.9129 1.6606 1.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6813 -116.0931 -123.3618 -1.2267 6.3972 3.1894

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