GENERAL INFO

Title: 000246587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4
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: -650.275212722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2568 3.6041 0.2495 5.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1756 -82.3999 -78.6045 8.3267 3.1973 4.2213

JOB |

Energies

Energy Value Units
SCF Done: -650.275172803 Eh
Zero-point correction 0.201171 Eh
Thermal correction to Energy 0.212698 Eh
Thermal correction to Enthalpy 0.213642 Eh
Thermal correction to Gibbs Free Energy 0.162941 Eh
Sum of electronic and zero-point Energies -650.074002 Eh
Sum of electronic and thermal Energies -650.062475 Eh
Sum of electronic and thermal Enthalpies -650.061531 Eh
Sum of electronic and thermal Free Energies -650.112232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9709 -3.8591 -0.7170 5.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0346 -84.9267 -78.1696 -7.7958 -4.0968 3.1265

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