GENERAL INFO

Title: 000213959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.302807191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9522 -8.1271 -0.4437 8.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3515 -98.8492 -78.8667 -6.5275 -1.7680 1.4570

JOB |

Energies

Energy Value Units
SCF Done: -688.302801354 Eh
Zero-point correction 0.203758 Eh
Thermal correction to Energy 0.216958 Eh
Thermal correction to Enthalpy 0.217902 Eh
Thermal correction to Gibbs Free Energy 0.164288 Eh
Sum of electronic and zero-point Energies -688.099043 Eh
Sum of electronic and thermal Energies -688.085843 Eh
Sum of electronic and thermal Enthalpies -688.084899 Eh
Sum of electronic and thermal Free Energies -688.138513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8932 -8.1525 -0.3584 8.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3553 -100.2197 -78.8109 -6.5309 -2.0245 1.3193

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