GENERAL INFO

Title: B_primeprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492693
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.565103557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 1.7224 -0.5199 2.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2560 -98.2017 -113.4880 8.7033 -7.3561 -6.3604

JOB |

Energies

Energy Value Units
SCF Done: -781.565103557 Eh
Zero-point correction 0.486141 Eh
Thermal correction to Energy 0.509457 Eh
Thermal correction to Enthalpy 0.510401 Eh
Thermal correction to Gibbs Free Energy 0.433068 Eh
Sum of electronic and zero-point Energies -781.078963 Eh
Sum of electronic and thermal Energies -781.055647 Eh
Sum of electronic and thermal Enthalpies -781.054703 Eh
Sum of electronic and thermal Free Energies -781.132036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 1.7224 -0.5199 2.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2560 -98.2017 -113.4880 8.7033 -7.3560 -6.3604

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