GENERAL INFO

Title: 000127381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -689.492580572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0108 1.2380 2.6782 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1447 -82.8866 -77.9244 -9.6968 1.9968 1.3338

JOB |

Energies

Energy Value Units
SCF Done: -689.492592239 Eh
Zero-point correction 0.227492 Eh
Thermal correction to Energy 0.239924 Eh
Thermal correction to Enthalpy 0.240868 Eh
Thermal correction to Gibbs Free Energy 0.190534 Eh
Sum of electronic and zero-point Energies -689.265100 Eh
Sum of electronic and thermal Energies -689.252668 Eh
Sum of electronic and thermal Enthalpies -689.251724 Eh
Sum of electronic and thermal Free Energies -689.302058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -1.6029 2.4914 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9684 -84.4712 -78.4567 -10.0965 -3.3387 -2.5991

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