GENERAL INFO

Title: 000289310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O
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: -655.516069399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9541 -3.5812 -0.1639 4.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7022 -94.8095 -99.2741 -13.1893 0.0042 1.1088

JOB |

Energies

Energy Value Units
SCF Done: -655.516143467 Eh
Zero-point correction 0.265655 Eh
Thermal correction to Energy 0.280005 Eh
Thermal correction to Enthalpy 0.280949 Eh
Thermal correction to Gibbs Free Energy 0.222715 Eh
Sum of electronic and zero-point Energies -655.250488 Eh
Sum of electronic and thermal Energies -655.236138 Eh
Sum of electronic and thermal Enthalpies -655.235194 Eh
Sum of electronic and thermal Free Energies -655.293428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8729 3.6249 0.1577 4.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6966 -95.5620 -99.4664 -12.5310 -0.6737 -1.1568

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