GENERAL INFO

Title: 000025397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -869.967572907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 -0.2823 0.9065 1.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8878 -127.3457 -130.9162 2.1981 -3.9298 3.9988

JOB |

Energies

Energy Value Units
SCF Done: -869.967289944 Eh
Zero-point correction 0.422863 Eh
Thermal correction to Energy 0.444373 Eh
Thermal correction to Enthalpy 0.445317 Eh
Thermal correction to Gibbs Free Energy 0.371255 Eh
Sum of electronic and zero-point Energies -869.544427 Eh
Sum of electronic and thermal Energies -869.522917 Eh
Sum of electronic and thermal Enthalpies -869.521973 Eh
Sum of electronic and thermal Free Energies -869.596035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5754 -0.1338 0.9436 1.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3061 -126.3174 -131.8834 1.6293 -4.6716 3.1660

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