GENERAL INFO

Title: 000243626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147541
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: -997.471999856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.6829 0.0001 2.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5194 -106.6685 -116.1750 -0.0030 6.0700 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -997.472004843 Eh
Zero-point correction 0.339689 Eh
Thermal correction to Energy 0.360114 Eh
Thermal correction to Enthalpy 0.361058 Eh
Thermal correction to Gibbs Free Energy 0.288613 Eh
Sum of electronic and zero-point Energies -997.132316 Eh
Sum of electronic and thermal Energies -997.111891 Eh
Sum of electronic and thermal Enthalpies -997.110946 Eh
Sum of electronic and thermal Free Energies -997.183392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6834 0.0001 0.0001 2.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6669 -135.9403 -115.7547 -0.0017 0.0003 5.3420

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