GENERAL INFO

Title: 000240506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O4
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: -997.545321852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2014 -1.1046 -2.0882 2.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7573 -124.7092 -125.7289 3.6427 4.9594 -4.2496

JOB |

Energies

Energy Value Units
SCF Done: -997.545134367 Eh
Zero-point correction 0.338063 Eh
Thermal correction to Energy 0.359713 Eh
Thermal correction to Enthalpy 0.360657 Eh
Thermal correction to Gibbs Free Energy 0.285555 Eh
Sum of electronic and zero-point Energies -997.207072 Eh
Sum of electronic and thermal Energies -997.185421 Eh
Sum of electronic and thermal Enthalpies -997.184477 Eh
Sum of electronic and thermal Free Energies -997.259579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 1.3889 1.9191 2.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5195 -125.3588 -125.6386 -4.5871 -3.2611 -4.4800

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