GENERAL INFO

Title: 000274356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -655.980485518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8515 -0.3599 2.1577 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4077 -78.0491 -89.0485 1.1228 -4.5573 -1.7507

JOB |

Energies

Energy Value Units
SCF Done: -655.980495263 Eh
Zero-point correction 0.294252 Eh
Thermal correction to Energy 0.310236 Eh
Thermal correction to Enthalpy 0.311180 Eh
Thermal correction to Gibbs Free Energy 0.251512 Eh
Sum of electronic and zero-point Energies -655.686244 Eh
Sum of electronic and thermal Energies -655.670259 Eh
Sum of electronic and thermal Enthalpies -655.669315 Eh
Sum of electronic and thermal Free Energies -655.728984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8038 -0.6624 2.1035 2.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7003 -77.6993 -89.2677 1.6103 -4.3474 -0.3491

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