GENERAL INFO

Title: 000143420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20
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: -811.138074894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2904 0.4104 0.3780 0.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6644 -111.7270 -123.8153 3.1074 5.2908 0.4889

JOB |

Energies

Energy Value Units
SCF Done: -811.138080267 Eh
Zero-point correction 0.344185 Eh
Thermal correction to Energy 0.360803 Eh
Thermal correction to Enthalpy 0.361747 Eh
Thermal correction to Gibbs Free Energy 0.298743 Eh
Sum of electronic and zero-point Energies -810.793895 Eh
Sum of electronic and thermal Energies -810.777278 Eh
Sum of electronic and thermal Enthalpies -810.776333 Eh
Sum of electronic and thermal Free Energies -810.839337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2648 -0.4216 0.3850 0.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2249 -112.1795 -123.8051 3.6586 -5.3593 -0.3404

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