GENERAL INFO

Title: 000297416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -768.038851419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2621 2.8094 0.6951 4.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2428 -113.6452 -93.0736 -15.7433 1.4655 1.8247

JOB |

Energies

Energy Value Units
SCF Done: -768.038849835 Eh
Zero-point correction 0.284952 Eh
Thermal correction to Energy 0.300453 Eh
Thermal correction to Enthalpy 0.301397 Eh
Thermal correction to Gibbs Free Energy 0.240819 Eh
Sum of electronic and zero-point Energies -767.753898 Eh
Sum of electronic and thermal Energies -767.738397 Eh
Sum of electronic and thermal Enthalpies -767.737453 Eh
Sum of electronic and thermal Free Energies -767.798031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2533 -2.8186 0.6992 4.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2306 -114.0211 -93.0602 -15.8561 -1.3716 -1.7487

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