GENERAL INFO

Title: 000226748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.741526357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4335 -0.8740 1.4019 1.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0392 -94.1051 -102.1456 -2.1695 -0.0363 -3.6092

JOB |

Energies

Energy Value Units
SCF Done: -768.741533322 Eh
Zero-point correction 0.274995 Eh
Thermal correction to Energy 0.290674 Eh
Thermal correction to Enthalpy 0.291618 Eh
Thermal correction to Gibbs Free Energy 0.229685 Eh
Sum of electronic and zero-point Energies -768.466538 Eh
Sum of electronic and thermal Energies -768.450859 Eh
Sum of electronic and thermal Enthalpies -768.449915 Eh
Sum of electronic and thermal Free Energies -768.511849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -0.2529 -1.3352 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0925 -98.6139 -102.5917 -1.1669 -2.9324 -0.7432

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