GENERAL INFO

Title: 000263964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167294
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: -997.473729521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9100 5.3203 -1.1876 5.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1202 -138.8919 -119.2651 -10.3216 2.2885 1.5187

JOB |

Energies

Energy Value Units
SCF Done: -997.473751993 Eh
Zero-point correction 0.336001 Eh
Thermal correction to Energy 0.358430 Eh
Thermal correction to Enthalpy 0.359374 Eh
Thermal correction to Gibbs Free Energy 0.281285 Eh
Sum of electronic and zero-point Energies -997.137751 Eh
Sum of electronic and thermal Energies -997.115322 Eh
Sum of electronic and thermal Enthalpies -997.114378 Eh
Sum of electronic and thermal Free Energies -997.192467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6500 -4.5696 2.6341 5.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9386 -139.0000 -120.7862 -2.0975 -1.1528 6.8609

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