GENERAL INFO

Title: 000061091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45111
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: -693.810156444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4168 -1.5440 -0.2953 2.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6788 -103.0252 -87.4158 -7.3216 -2.4346 -0.7063

JOB |

Energies

Energy Value Units
SCF Done: -693.810110635 Eh
Zero-point correction 0.283656 Eh
Thermal correction to Energy 0.299622 Eh
Thermal correction to Enthalpy 0.300566 Eh
Thermal correction to Gibbs Free Energy 0.237911 Eh
Sum of electronic and zero-point Energies -693.526455 Eh
Sum of electronic and thermal Energies -693.510489 Eh
Sum of electronic and thermal Enthalpies -693.509544 Eh
Sum of electronic and thermal Free Energies -693.572199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3647 1.0814 1.2024 2.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8637 -96.5289 -94.4587 3.5803 5.9842 -8.2086

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