GENERAL INFO

Title: 000281278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175982
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: -996.356368245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0248 -0.8747 1.9338 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3424 -123.0390 -124.3909 3.7312 -1.2292 4.0417

JOB |

Energies

Energy Value Units
SCF Done: -996.356381636 Eh
Zero-point correction 0.315626 Eh
Thermal correction to Energy 0.336297 Eh
Thermal correction to Enthalpy 0.337241 Eh
Thermal correction to Gibbs Free Energy 0.265232 Eh
Sum of electronic and zero-point Energies -996.040755 Eh
Sum of electronic and thermal Energies -996.020085 Eh
Sum of electronic and thermal Enthalpies -996.019141 Eh
Sum of electronic and thermal Free Energies -996.091150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2215 0.5142 1.8446 2.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7804 -121.7580 -125.7326 3.6545 4.0555 -3.3973

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