GENERAL INFO

Title: 000286972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O
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: -583.027825720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7122 -1.3165 0.9607 1.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3376 -86.3498 -87.1679 0.7802 1.2602 2.2967

JOB |

Energies

Energy Value Units
SCF Done: -583.027762825 Eh
Zero-point correction 0.325365 Eh
Thermal correction to Energy 0.337967 Eh
Thermal correction to Enthalpy 0.338911 Eh
Thermal correction to Gibbs Free Energy 0.288441 Eh
Sum of electronic and zero-point Energies -582.702397 Eh
Sum of electronic and thermal Energies -582.689796 Eh
Sum of electronic and thermal Enthalpies -582.688852 Eh
Sum of electronic and thermal Free Energies -582.739322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5003 -0.0187 -0.9555 1.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9522 -87.7697 -87.1258 -0.0184 2.6102 -0.0260

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