GENERAL INFO

Title: 000011742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -655.529104466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7029 -0.4767 1.1654 1.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6042 -87.9258 -91.3114 -2.8169 1.9348 -3.4622

JOB |

Energies

Energy Value Units
SCF Done: -655.529125498 Eh
Zero-point correction 0.264529 Eh
Thermal correction to Energy 0.278978 Eh
Thermal correction to Enthalpy 0.279922 Eh
Thermal correction to Gibbs Free Energy 0.223091 Eh
Sum of electronic and zero-point Energies -655.264597 Eh
Sum of electronic and thermal Energies -655.250148 Eh
Sum of electronic and thermal Enthalpies -655.249204 Eh
Sum of electronic and thermal Free Energies -655.306035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7196 -0.5386 1.1281 1.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4740 -87.8005 -91.4855 -3.0153 1.7260 -3.4128

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