GENERAL INFO

Title: 000251820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.397892125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8406 0.8309 -1.3486 1.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7986 -74.3135 -74.9543 2.1313 -4.0228 1.3616

JOB |

Energies

Energy Value Units
SCF Done: -540.397921937 Eh
Zero-point correction 0.240164 Eh
Thermal correction to Energy 0.252838 Eh
Thermal correction to Enthalpy 0.253782 Eh
Thermal correction to Gibbs Free Energy 0.200772 Eh
Sum of electronic and zero-point Energies -540.157758 Eh
Sum of electronic and thermal Energies -540.145084 Eh
Sum of electronic and thermal Enthalpies -540.144140 Eh
Sum of electronic and thermal Free Energies -540.197150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8027 1.1037 -1.1634 1.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7481 -74.9232 -74.6304 2.6301 -3.5815 1.5308

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