GENERAL INFO

Title: 000091172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59237
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: -540.365027372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5828 -0.2831 -2.1799 3.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9427 -77.6672 -72.3597 2.7373 3.8981 0.9100

JOB |

Energies

Energy Value Units
SCF Done: -540.365039518 Eh
Zero-point correction 0.238271 Eh
Thermal correction to Energy 0.251122 Eh
Thermal correction to Enthalpy 0.252066 Eh
Thermal correction to Gibbs Free Energy 0.200020 Eh
Sum of electronic and zero-point Energies -540.126768 Eh
Sum of electronic and thermal Energies -540.113918 Eh
Sum of electronic and thermal Enthalpies -540.112974 Eh
Sum of electronic and thermal Free Energies -540.165020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6503 -1.0380 1.8456 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9972 -76.8465 -73.0937 -3.8231 2.6948 -2.3931

Report data Creative Commons License
This HTML file Creative Commons License