GENERAL INFO

Title: 000233214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135552
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: -996.358698159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5701 0.8575 3.7081 4.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3751 -133.0997 -127.1972 -0.1718 2.3827 -0.1153

JOB |

Energies

Energy Value Units
SCF Done: -996.358646794 Eh
Zero-point correction 0.316393 Eh
Thermal correction to Energy 0.336435 Eh
Thermal correction to Enthalpy 0.337380 Eh
Thermal correction to Gibbs Free Energy 0.264385 Eh
Sum of electronic and zero-point Energies -996.042253 Eh
Sum of electronic and thermal Energies -996.022211 Eh
Sum of electronic and thermal Enthalpies -996.021267 Eh
Sum of electronic and thermal Free Energies -996.094261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5251 -3.8213 -0.1484 4.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7662 -127.1365 -132.4633 -0.7884 -1.7808 2.2980

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