GENERAL INFO

Title: 000095356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -655.528282506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3655 1.0960 1.2171 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9734 -82.4255 -94.4001 -4.3480 7.0031 1.4687

JOB |

Energies

Energy Value Units
SCF Done: -655.528268315 Eh
Zero-point correction 0.264520 Eh
Thermal correction to Energy 0.279070 Eh
Thermal correction to Enthalpy 0.280014 Eh
Thermal correction to Gibbs Free Energy 0.221860 Eh
Sum of electronic and zero-point Energies -655.263748 Eh
Sum of electronic and thermal Energies -655.249199 Eh
Sum of electronic and thermal Enthalpies -655.248255 Eh
Sum of electronic and thermal Free Energies -655.306409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3264 1.1247 -1.2017 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1005 -82.6809 -95.1756 4.2755 7.0154 -1.3627

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