GENERAL INFO

Title: 000111751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.561950011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 -0.8897 -0.0145 1.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9067 -79.6231 -83.4310 -1.1489 0.0623 -0.0361

JOB |

Energies

Energy Value Units
SCF Done: -542.561906152 Eh
Zero-point correction 0.267162 Eh
Thermal correction to Energy 0.281059 Eh
Thermal correction to Enthalpy 0.282003 Eh
Thermal correction to Gibbs Free Energy 0.228129 Eh
Sum of electronic and zero-point Energies -542.294744 Eh
Sum of electronic and thermal Energies -542.280848 Eh
Sum of electronic and thermal Enthalpies -542.279903 Eh
Sum of electronic and thermal Free Energies -542.333777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9263 -0.9331 -0.0163 1.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6708 -79.6763 -83.4247 0.5092 0.0965 0.1523

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