GENERAL INFO

Title: 000138710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -540.379455707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2698 -4.0636 1.8731 5.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7885 -83.8627 -73.0182 -8.5908 -3.5127 -0.4873

JOB |

Energies

Energy Value Units
SCF Done: -540.379450084 Eh
Zero-point correction 0.237644 Eh
Thermal correction to Energy 0.250287 Eh
Thermal correction to Enthalpy 0.251231 Eh
Thermal correction to Gibbs Free Energy 0.199021 Eh
Sum of electronic and zero-point Energies -540.141807 Eh
Sum of electronic and thermal Energies -540.129163 Eh
Sum of electronic and thermal Enthalpies -540.128219 Eh
Sum of electronic and thermal Free Energies -540.180429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2320 -4.1316 -1.7670 5.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6041 -84.6184 -73.1832 8.5403 -3.5455 0.6332

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