GENERAL INFO

Title: 000100207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81709
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: -882.089148305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1103 1.7619 0.4487 8.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2896 -127.7081 -108.4222 1.8036 -9.9283 -7.4640

JOB |

Energies

Energy Value Units
SCF Done: -882.089108904 Eh
Zero-point correction 0.296910 Eh
Thermal correction to Energy 0.315646 Eh
Thermal correction to Enthalpy 0.316590 Eh
Thermal correction to Gibbs Free Energy 0.250374 Eh
Sum of electronic and zero-point Energies -881.792199 Eh
Sum of electronic and thermal Energies -881.773463 Eh
Sum of electronic and thermal Enthalpies -881.772519 Eh
Sum of electronic and thermal Free Energies -881.838735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0749 -1.9177 -0.4527 8.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0767 -128.7834 -107.2582 -1.4024 9.9437 -6.0414

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