GENERAL INFO

Title: 000079421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 1
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: -693.586572243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3817 0.8812 -2.5634 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8321 -94.0123 -101.1736 -0.0503 2.6974 -7.3803

JOB |

Energies

Energy Value Units
SCF Done: -693.586586788 Eh
Zero-point correction 0.270182 Eh
Thermal correction to Energy 0.285652 Eh
Thermal correction to Enthalpy 0.286596 Eh
Thermal correction to Gibbs Free Energy 0.225359 Eh
Sum of electronic and zero-point Energies -693.316405 Eh
Sum of electronic and thermal Energies -693.300935 Eh
Sum of electronic and thermal Enthalpies -693.299991 Eh
Sum of electronic and thermal Free Energies -693.361228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6680 -0.4446 -2.6169 2.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6767 -96.8002 -97.6141 1.3984 -3.4801 7.5487

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