GENERAL INFO

Title: 000261588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N
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: -868.760101129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4379 0.2373 0.4691 1.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6715 -128.2557 -127.4830 1.0858 0.7967 4.9331

JOB |

Energies

Energy Value Units
SCF Done: -868.760080742 Eh
Zero-point correction 0.401844 Eh
Thermal correction to Energy 0.422537 Eh
Thermal correction to Enthalpy 0.423482 Eh
Thermal correction to Gibbs Free Energy 0.349474 Eh
Sum of electronic and zero-point Energies -868.358236 Eh
Sum of electronic and thermal Energies -868.337543 Eh
Sum of electronic and thermal Enthalpies -868.336599 Eh
Sum of electronic and thermal Free Energies -868.410607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3573 -0.6594 0.2608 1.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7595 -123.2800 -131.9847 1.9995 0.5031 -2.6568

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