GENERAL INFO

Title: 000069291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16
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: -580.392134948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3971 -0.1665 0.0001 0.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2102 -91.1279 -79.8308 0.3410 -0.0001 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -580.392131883 Eh
Zero-point correction 0.261131 Eh
Thermal correction to Energy 0.273884 Eh
Thermal correction to Enthalpy 0.274828 Eh
Thermal correction to Gibbs Free Energy 0.220088 Eh
Sum of electronic and zero-point Energies -580.131000 Eh
Sum of electronic and thermal Energies -580.118248 Eh
Sum of electronic and thermal Enthalpies -580.117303 Eh
Sum of electronic and thermal Free Energies -580.172044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4008 0.1577 0.0000 0.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3090 -91.1205 -79.8306 0.5016 -0.0001 0.0002

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