GENERAL INFO

Title: 000185740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 4
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: -764.402761153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9310 4.4316 0.2950 4.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5507 -100.3040 -95.0154 -25.0420 0.7255 -3.3038

JOB |

Energies

Energy Value Units
SCF Done: -764.402699542 Eh
Zero-point correction 0.214728 Eh
Thermal correction to Energy 0.229620 Eh
Thermal correction to Enthalpy 0.230565 Eh
Thermal correction to Gibbs Free Energy 0.173360 Eh
Sum of electronic and zero-point Energies -764.187972 Eh
Sum of electronic and thermal Energies -764.173079 Eh
Sum of electronic and thermal Enthalpies -764.172135 Eh
Sum of electronic and thermal Free Energies -764.229339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3394 -4.5256 0.0104 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3043 -107.3466 -94.8852 -21.0088 -0.0031 0.0054

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