GENERAL INFO

Title: 000180093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -618.465496907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2656 -0.1427 0.5526 1.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1736 -88.6239 -90.1315 3.1772 -0.7025 -1.1631

JOB |

Energies

Energy Value Units
SCF Done: -618.465507815 Eh
Zero-point correction 0.274276 Eh
Thermal correction to Energy 0.291881 Eh
Thermal correction to Enthalpy 0.292825 Eh
Thermal correction to Gibbs Free Energy 0.224812 Eh
Sum of electronic and zero-point Energies -618.191232 Eh
Sum of electronic and thermal Energies -618.173627 Eh
Sum of electronic and thermal Enthalpies -618.172683 Eh
Sum of electronic and thermal Free Energies -618.240696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2696 0.0191 0.5603 1.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3760 -89.5593 -90.0843 4.1481 -0.8388 -1.0391

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