GENERAL INFO

Title: 000095651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -918.985935355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3264 -4.6042 -3.8057 6.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6583 -103.6246 -113.4834 9.4429 -5.8491 -14.4259

JOB |

Energies

Energy Value Units
SCF Done: -918.985942947 Eh
Zero-point correction 0.282039 Eh
Thermal correction to Energy 0.300731 Eh
Thermal correction to Enthalpy 0.301675 Eh
Thermal correction to Gibbs Free Energy 0.234010 Eh
Sum of electronic and zero-point Energies -918.703904 Eh
Sum of electronic and thermal Energies -918.685212 Eh
Sum of electronic and thermal Enthalpies -918.684268 Eh
Sum of electronic and thermal Free Energies -918.751933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5704 4.9435 3.7673 6.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5583 -108.8931 -119.9863 -9.2245 2.8030 -8.7344

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