GENERAL INFO

Title: 000278358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.467553759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2003 3.6205 1.4004 3.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7515 -77.0836 -84.9763 -2.8311 1.7126 -7.1514

JOB |

Energies

Energy Value Units
SCF Done: -651.467552824 Eh
Zero-point correction 0.219178 Eh
Thermal correction to Energy 0.233345 Eh
Thermal correction to Enthalpy 0.234290 Eh
Thermal correction to Gibbs Free Energy 0.177434 Eh
Sum of electronic and zero-point Energies -651.248375 Eh
Sum of electronic and thermal Energies -651.234207 Eh
Sum of electronic and thermal Enthalpies -651.233263 Eh
Sum of electronic and thermal Free Energies -651.290119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 -3.1513 -2.2672 3.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3899 -89.6396 -75.8353 -2.1869 -2.6625 -1.2250

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