GENERAL INFO

Title: 000038780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -920.203703021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4798 -4.1914 0.4146 5.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6971 -106.6846 -121.3080 9.0522 5.1352 -2.8252

JOB |

Energies

Energy Value Units
SCF Done: -920.203738912 Eh
Zero-point correction 0.303235 Eh
Thermal correction to Energy 0.323137 Eh
Thermal correction to Enthalpy 0.324081 Eh
Thermal correction to Gibbs Free Energy 0.254263 Eh
Sum of electronic and zero-point Energies -919.900504 Eh
Sum of electronic and thermal Energies -919.880602 Eh
Sum of electronic and thermal Enthalpies -919.879658 Eh
Sum of electronic and thermal Free Energies -919.949476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6797 2.7962 0.3475 5.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2095 -102.6969 -122.3719 -4.8286 -5.8043 1.0220

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