GENERAL INFO

Title: 000298890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.344593357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2101 2.0427 -0.1591 2.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7285 -125.3622 -126.4593 0.4642 -0.5122 -4.0601

JOB |

Energies

Energy Value Units
SCF Done: -996.344601775 Eh
Zero-point correction 0.315904 Eh
Thermal correction to Energy 0.337103 Eh
Thermal correction to Enthalpy 0.338047 Eh
Thermal correction to Gibbs Free Energy 0.262970 Eh
Sum of electronic and zero-point Energies -996.028698 Eh
Sum of electronic and thermal Energies -996.007499 Eh
Sum of electronic and thermal Enthalpies -996.006555 Eh
Sum of electronic and thermal Free Energies -996.081632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3264 1.5190 -1.3522 2.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9517 -122.1868 -129.8504 0.7275 3.3974 -0.4441

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