GENERAL INFO

Title: 000158337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97115
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: -996.325172831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 -0.8806 2.1695 2.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4639 -135.4503 -126.4033 6.3250 -4.4883 12.0120

JOB |

Energies

Energy Value Units
SCF Done: -996.325151175 Eh
Zero-point correction 0.315227 Eh
Thermal correction to Energy 0.336222 Eh
Thermal correction to Enthalpy 0.337166 Eh
Thermal correction to Gibbs Free Energy 0.264574 Eh
Sum of electronic and zero-point Energies -996.009924 Eh
Sum of electronic and thermal Energies -995.988929 Eh
Sum of electronic and thermal Enthalpies -995.987985 Eh
Sum of electronic and thermal Free Energies -996.060577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.7778 2.2085 2.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3559 -134.5063 -127.6715 5.6034 4.4299 -12.4754

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