GENERAL INFO

Title: 000105376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86796
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: -882.163273204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 -0.2065 -0.5789 0.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0314 -107.1411 -112.6383 -9.0221 10.9862 7.6976

JOB |

Energies

Energy Value Units
SCF Done: -882.163221957 Eh
Zero-point correction 0.296585 Eh
Thermal correction to Energy 0.316397 Eh
Thermal correction to Enthalpy 0.317341 Eh
Thermal correction to Gibbs Free Energy 0.244403 Eh
Sum of electronic and zero-point Energies -881.866637 Eh
Sum of electronic and thermal Energies -881.846825 Eh
Sum of electronic and thermal Enthalpies -881.845881 Eh
Sum of electronic and thermal Free Energies -881.918819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0529 0.2628 0.5565 0.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2170 -105.9654 -114.6995 7.5460 -11.4303 7.3335

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