GENERAL INFO

Title: 000171402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -869.141566987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8252 2.4433 1.8492 15.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1127 -113.3531 -114.3842 -6.9580 -2.2246 -4.4148

JOB |

Energies

Energy Value Units
SCF Done: -869.141573354 Eh
Zero-point correction 0.416411 Eh
Thermal correction to Energy 0.436113 Eh
Thermal correction to Enthalpy 0.437057 Eh
Thermal correction to Gibbs Free Energy 0.369252 Eh
Sum of electronic and zero-point Energies -868.725163 Eh
Sum of electronic and thermal Energies -868.705461 Eh
Sum of electronic and thermal Enthalpies -868.704517 Eh
Sum of electronic and thermal Free Energies -868.772321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3544 -3.0391 2.2035 13.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1586 -109.4625 -116.8816 -11.5066 3.0457 3.3796

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