GENERAL INFO

Title: 000064488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -871.172298594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 0.1308 -0.0019 0.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2115 -134.1597 -127.7627 1.5951 0.0471 -0.1009

JOB |

Energies

Energy Value Units
SCF Done: -871.172246116 Eh
Zero-point correction 0.454122 Eh
Thermal correction to Energy 0.471976 Eh
Thermal correction to Enthalpy 0.472921 Eh
Thermal correction to Gibbs Free Energy 0.409801 Eh
Sum of electronic and zero-point Energies -870.718124 Eh
Sum of electronic and thermal Energies -870.700270 Eh
Sum of electronic and thermal Enthalpies -870.699326 Eh
Sum of electronic and thermal Free Energies -870.762445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3312 -0.1375 -0.0025 0.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1463 -134.2370 -127.7621 1.5883 -0.0399 0.0502

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