GENERAL INFO

Title: 000295618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186933
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: -996.348382700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0590 1.7878 4.5161 5.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8707 -129.4861 -134.1390 9.2702 -22.6435 -3.4740

JOB |

Energies

Energy Value Units
SCF Done: -996.348381202 Eh
Zero-point correction 0.318434 Eh
Thermal correction to Energy 0.337572 Eh
Thermal correction to Enthalpy 0.338516 Eh
Thermal correction to Gibbs Free Energy 0.271390 Eh
Sum of electronic and zero-point Energies -996.029947 Eh
Sum of electronic and thermal Energies -996.010809 Eh
Sum of electronic and thermal Enthalpies -996.009865 Eh
Sum of electronic and thermal Free Energies -996.076991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9938 -1.7211 -4.5852 5.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7706 -129.7643 -135.1474 -9.2775 22.3980 -3.0840

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