GENERAL INFO

Title: 000254520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157240
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: -655.508867176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5454 0.7880 -0.7971 1.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0200 -83.5363 -94.3094 0.0285 -3.8564 -1.4987

JOB |

Energies

Energy Value Units
SCF Done: -655.508824664 Eh
Zero-point correction 0.265366 Eh
Thermal correction to Energy 0.279980 Eh
Thermal correction to Enthalpy 0.280924 Eh
Thermal correction to Gibbs Free Energy 0.221453 Eh
Sum of electronic and zero-point Energies -655.243459 Eh
Sum of electronic and thermal Energies -655.228845 Eh
Sum of electronic and thermal Enthalpies -655.227901 Eh
Sum of electronic and thermal Free Energies -655.287371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0137 1.1852 1.1011 1.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7388 -85.6193 -93.7523 -1.5467 -4.9063 1.6940

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