GENERAL INFO

Title: 000248850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O
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: -693.589441752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9533 -0.8207 2.4721 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2348 -103.3638 -96.6724 -2.4379 -2.1844 -0.2372

JOB |

Energies

Energy Value Units
SCF Done: -693.589430771 Eh
Zero-point correction 0.270423 Eh
Thermal correction to Energy 0.285900 Eh
Thermal correction to Enthalpy 0.286844 Eh
Thermal correction to Gibbs Free Energy 0.225408 Eh
Sum of electronic and zero-point Energies -693.319008 Eh
Sum of electronic and thermal Energies -693.303531 Eh
Sum of electronic and thermal Enthalpies -693.302586 Eh
Sum of electronic and thermal Free Energies -693.364023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9545 -1.5750 2.0742 2.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2556 -102.4198 -97.4334 -2.0464 -2.8500 -2.1268

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