GENERAL INFO

Title: 000076440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
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: -619.657225666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 0.1305 0.0000 0.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6595 -87.9331 -101.4490 -0.1912 -0.0005 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -619.657225360 Eh
Zero-point correction 0.293077 Eh
Thermal correction to Energy 0.306172 Eh
Thermal correction to Enthalpy 0.307116 Eh
Thermal correction to Gibbs Free Energy 0.252934 Eh
Sum of electronic and zero-point Energies -619.364148 Eh
Sum of electronic and thermal Energies -619.351053 Eh
Sum of electronic and thermal Enthalpies -619.350109 Eh
Sum of electronic and thermal Free Energies -619.404291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6447 -0.1287 0.0000 0.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8734 -87.9383 -101.4490 0.2288 0.0006 -0.0018

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