GENERAL INFO

Title: 000102549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.514420490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4591 1.8159 1.6934 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9109 -77.3201 -71.8739 -2.9197 3.5758 -3.2506

JOB |

Energies

Energy Value Units
SCF Done: -541.514424344 Eh
Zero-point correction 0.258462 Eh
Thermal correction to Energy 0.274355 Eh
Thermal correction to Enthalpy 0.275299 Eh
Thermal correction to Gibbs Free Energy 0.213175 Eh
Sum of electronic and zero-point Energies -541.255963 Eh
Sum of electronic and thermal Energies -541.240070 Eh
Sum of electronic and thermal Enthalpies -541.239126 Eh
Sum of electronic and thermal Free Energies -541.301249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4465 1.7947 1.7192 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3028 -77.2589 -71.9396 -2.7008 3.1859 -3.7425

Report data Creative Commons License
This HTML file Creative Commons License