GENERAL INFO

Title: 000173535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.337724200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8239 -1.7001 -0.1012 2.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8689 -72.4143 -65.7980 5.3990 2.3148 -1.4340

JOB |

Energies

Energy Value Units
SCF Done: -502.337721308 Eh
Zero-point correction 0.230583 Eh
Thermal correction to Energy 0.243938 Eh
Thermal correction to Enthalpy 0.244882 Eh
Thermal correction to Gibbs Free Energy 0.189160 Eh
Sum of electronic and zero-point Energies -502.107138 Eh
Sum of electronic and thermal Energies -502.093784 Eh
Sum of electronic and thermal Enthalpies -502.092840 Eh
Sum of electronic and thermal Free Energies -502.148561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8074 0.8085 -1.5189 2.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7141 -66.3822 -72.0190 0.8149 -5.6966 2.3866

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