GENERAL INFO

Title: 000272348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19P
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: -1113.61734868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2465 -0.4741 0.9752 1.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8916 -128.8291 -126.6461 -5.1504 0.2618 -6.0257

JOB |

Energies

Energy Value Units
SCF Done: -1113.61729518 Eh
Zero-point correction 0.323885 Eh
Thermal correction to Energy 0.341959 Eh
Thermal correction to Enthalpy 0.342903 Eh
Thermal correction to Gibbs Free Energy 0.274396 Eh
Sum of electronic and zero-point Energies -1113.293410 Eh
Sum of electronic and thermal Energies -1113.275336 Eh
Sum of electronic and thermal Enthalpies -1113.274392 Eh
Sum of electronic and thermal Free Energies -1113.342899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 -0.5815 0.9196 1.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8331 -127.5041 -128.0206 -4.9598 -0.0560 -6.2249

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