GENERAL INFO

Title: 000181690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -730.684436963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1491 1.2423 0.4822 1.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8396 -109.8197 -101.7086 -12.6836 -3.6791 2.7435

JOB |

Energies

Energy Value Units
SCF Done: -730.684413840 Eh
Zero-point correction 0.268946 Eh
Thermal correction to Energy 0.285016 Eh
Thermal correction to Enthalpy 0.285960 Eh
Thermal correction to Gibbs Free Energy 0.223792 Eh
Sum of electronic and zero-point Energies -730.415468 Eh
Sum of electronic and thermal Energies -730.399398 Eh
Sum of electronic and thermal Enthalpies -730.398454 Eh
Sum of electronic and thermal Free Energies -730.460621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 -1.2912 -0.3415 1.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3872 -108.4764 -102.4076 13.8410 2.2870 3.6552

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