GENERAL INFO

Title: 000296212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O4
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: -922.594876694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3232 6.9072 3.1584 10.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2701 -127.2696 -118.3672 2.4996 13.1903 -5.7587

JOB |

Energies

Energy Value Units
SCF Done: -922.594917597 Eh
Zero-point correction 0.349715 Eh
Thermal correction to Energy 0.369566 Eh
Thermal correction to Enthalpy 0.370510 Eh
Thermal correction to Gibbs Free Energy 0.298188 Eh
Sum of electronic and zero-point Energies -922.245203 Eh
Sum of electronic and thermal Energies -922.225352 Eh
Sum of electronic and thermal Enthalpies -922.224408 Eh
Sum of electronic and thermal Free Energies -922.296730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8981 7.1869 3.4764 10.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3551 -127.5085 -119.0582 2.0820 13.1041 -7.2515

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