GENERAL INFO

Title: 000221930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.097829108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2174 0.3376 -1.7406 1.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2161 -103.6405 -110.9438 -3.1658 0.7579 7.5288

JOB |

Energies

Energy Value Units
SCF Done: -844.097853946 Eh
Zero-point correction 0.291104 Eh
Thermal correction to Energy 0.309872 Eh
Thermal correction to Enthalpy 0.310816 Eh
Thermal correction to Gibbs Free Energy 0.242657 Eh
Sum of electronic and zero-point Energies -843.806750 Eh
Sum of electronic and thermal Energies -843.787982 Eh
Sum of electronic and thermal Enthalpies -843.787038 Eh
Sum of electronic and thermal Free Energies -843.855197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3144 -0.3699 -1.7193 1.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1178 -103.3639 -110.4359 -4.1343 -1.7686 -7.6406

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