GENERAL INFO

Title: 000144745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -729.885101622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3132 -0.0590 -2.4233 2.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1736 -82.0564 -93.7793 -0.4093 0.2569 0.1318

JOB |

Energies

Energy Value Units
SCF Done: -729.885088074 Eh
Zero-point correction 0.273030 Eh
Thermal correction to Energy 0.290569 Eh
Thermal correction to Enthalpy 0.291513 Eh
Thermal correction to Gibbs Free Energy 0.225765 Eh
Sum of electronic and zero-point Energies -729.612058 Eh
Sum of electronic and thermal Energies -729.594519 Eh
Sum of electronic and thermal Enthalpies -729.593575 Eh
Sum of electronic and thermal Free Energies -729.659323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 -0.0764 2.4084 2.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1743 -82.0247 -93.9091 0.6487 0.1734 0.6625

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