GENERAL INFO

Title: 000234788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N
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: -871.164091353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 0.8975 0.6081 1.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3950 -131.9277 -128.5810 -1.3233 -2.5884 0.3398

JOB |

Energies

Energy Value Units
SCF Done: -871.164029438 Eh
Zero-point correction 0.445282 Eh
Thermal correction to Energy 0.468194 Eh
Thermal correction to Enthalpy 0.469138 Eh
Thermal correction to Gibbs Free Energy 0.388770 Eh
Sum of electronic and zero-point Energies -870.718748 Eh
Sum of electronic and thermal Energies -870.695836 Eh
Sum of electronic and thermal Enthalpies -870.694892 Eh
Sum of electronic and thermal Free Energies -870.775259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1510 -0.9343 -0.5296 1.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3678 -132.2822 -129.3778 1.4988 2.7176 0.0775

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