GENERAL INFO

Title: 000271336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28
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: -777.858648783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0675 0.4886 -0.0319 1.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3714 -118.7740 -124.2073 1.3116 -3.4099 6.5576

JOB |

Energies

Energy Value Units
SCF Done: -777.858670356 Eh
Zero-point correction 0.422958 Eh
Thermal correction to Energy 0.444410 Eh
Thermal correction to Enthalpy 0.445354 Eh
Thermal correction to Gibbs Free Energy 0.369502 Eh
Sum of electronic and zero-point Energies -777.435712 Eh
Sum of electronic and thermal Energies -777.414261 Eh
Sum of electronic and thermal Enthalpies -777.413316 Eh
Sum of electronic and thermal Free Energies -777.489169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0330 0.5575 0.0315 1.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1256 -118.8351 -124.0402 -1.0901 -3.8303 -6.3739

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