GENERAL INFO

Title: 000234658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.691421505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4278 1.7031 2.6556 5.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2766 -104.0879 -92.6319 3.4044 1.9261 4.7236

JOB |

Energies

Energy Value Units
SCF Done: -730.691439643 Eh
Zero-point correction 0.268453 Eh
Thermal correction to Energy 0.284427 Eh
Thermal correction to Enthalpy 0.285371 Eh
Thermal correction to Gibbs Free Energy 0.223655 Eh
Sum of electronic and zero-point Energies -730.422987 Eh
Sum of electronic and thermal Energies -730.407013 Eh
Sum of electronic and thermal Enthalpies -730.406069 Eh
Sum of electronic and thermal Free Energies -730.467785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4765 -3.0366 0.5504 5.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5981 -91.8765 -105.2445 -2.9524 -0.4083 2.1570

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