GENERAL INFO

Title: 000091356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 4
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: -996.278068332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4027 1.5227 3.8748 4.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4197 -120.9859 -128.6904 -3.2515 -7.4168 -5.1238

JOB |

Energies

Energy Value Units
SCF Done: -996.277925233 Eh
Zero-point correction 0.313342 Eh
Thermal correction to Energy 0.333996 Eh
Thermal correction to Enthalpy 0.334940 Eh
Thermal correction to Gibbs Free Energy 0.263077 Eh
Sum of electronic and zero-point Energies -995.964583 Eh
Sum of electronic and thermal Energies -995.943930 Eh
Sum of electronic and thermal Enthalpies -995.942985 Eh
Sum of electronic and thermal Free Energies -996.014848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8429 1.1685 -3.9260 4.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6704 -120.8343 -130.9384 1.2469 -6.3080 5.6573

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