GENERAL INFO

Title: 000243541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.332143885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1173 -1.2278 -1.1962 1.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3962 -100.6573 -87.4502 2.4186 -3.6508 8.3316

JOB |

Energies

Energy Value Units
SCF Done: -726.332155094 Eh
Zero-point correction 0.210262 Eh
Thermal correction to Energy 0.223714 Eh
Thermal correction to Enthalpy 0.224658 Eh
Thermal correction to Gibbs Free Energy 0.169712 Eh
Sum of electronic and zero-point Energies -726.121893 Eh
Sum of electronic and thermal Energies -726.108442 Eh
Sum of electronic and thermal Enthalpies -726.107497 Eh
Sum of electronic and thermal Free Energies -726.162443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2849 0.0228 1.6944 1.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8417 -101.9828 -85.4860 -6.1868 -0.4678 -6.1187

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