GENERAL INFO

Title: 000240541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O4
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: -808.467124078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9057 -0.2955 2.1034 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5741 -97.7035 -106.9888 4.7300 -0.0039 -1.4928

JOB |

Energies

Energy Value Units
SCF Done: -808.467112916 Eh
Zero-point correction 0.333194 Eh
Thermal correction to Energy 0.352199 Eh
Thermal correction to Enthalpy 0.353143 Eh
Thermal correction to Gibbs Free Energy 0.283716 Eh
Sum of electronic and zero-point Energies -808.133919 Eh
Sum of electronic and thermal Energies -808.114914 Eh
Sum of electronic and thermal Enthalpies -808.113970 Eh
Sum of electronic and thermal Free Energies -808.183397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4469 0.8878 2.0843 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9061 -98.0917 -107.6405 -4.0866 0.8545 0.9698

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