GENERAL INFO

Title: 000179698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -882.133378922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1255 4.6997 -0.9870 7.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4061 -127.3895 -106.0132 6.9900 -1.5176 2.4424

JOB |

Energies

Energy Value Units
SCF Done: -882.133391158 Eh
Zero-point correction 0.300017 Eh
Thermal correction to Energy 0.317342 Eh
Thermal correction to Enthalpy 0.318286 Eh
Thermal correction to Gibbs Free Energy 0.256750 Eh
Sum of electronic and zero-point Energies -881.833374 Eh
Sum of electronic and thermal Energies -881.816049 Eh
Sum of electronic and thermal Enthalpies -881.815105 Eh
Sum of electronic and thermal Free Energies -881.876642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2009 4.6085 1.0218 7.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9268 -127.4388 -106.1353 -7.1851 -1.7327 -2.8490

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