GENERAL INFO

Title: 000062082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44545
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: -730.677239876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4591 0.7763 -0.5107 1.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3500 -84.9235 -97.2419 -0.5340 -4.8853 -1.9931

JOB |

Energies

Energy Value Units
SCF Done: -730.677223325 Eh
Zero-point correction 0.268331 Eh
Thermal correction to Energy 0.284167 Eh
Thermal correction to Enthalpy 0.285111 Eh
Thermal correction to Gibbs Free Energy 0.223467 Eh
Sum of electronic and zero-point Energies -730.408892 Eh
Sum of electronic and thermal Energies -730.393057 Eh
Sum of electronic and thermal Enthalpies -730.392113 Eh
Sum of electronic and thermal Free Energies -730.453756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4406 -0.7902 0.5060 1.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6787 -84.8094 -97.0330 0.5460 4.2995 -1.6772

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