GENERAL INFO

Title: 000143227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -693.717267702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5435 0.8249 2.6780 2.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7794 -96.1452 -92.1081 -4.6209 -5.3023 5.0265

JOB |

Energies

Energy Value Units
SCF Done: -693.717283718 Eh
Zero-point correction 0.284094 Eh
Thermal correction to Energy 0.299965 Eh
Thermal correction to Enthalpy 0.300909 Eh
Thermal correction to Gibbs Free Energy 0.239791 Eh
Sum of electronic and zero-point Energies -693.433190 Eh
Sum of electronic and thermal Energies -693.417319 Eh
Sum of electronic and thermal Enthalpies -693.416375 Eh
Sum of electronic and thermal Free Energies -693.477493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5736 0.6140 -2.7281 2.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3905 -98.0822 -90.5836 2.0752 -6.5749 -3.6695

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