GENERAL INFO

Title: 000217782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N
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: -830.701933640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1490 0.0794 0.4582 1.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5651 -121.8844 -122.0352 -0.0701 0.6920 2.4314

JOB |

Energies

Energy Value Units
SCF Done: -830.701893686 Eh
Zero-point correction 0.396287 Eh
Thermal correction to Energy 0.415969 Eh
Thermal correction to Enthalpy 0.416913 Eh
Thermal correction to Gibbs Free Energy 0.346649 Eh
Sum of electronic and zero-point Energies -830.305607 Eh
Sum of electronic and thermal Energies -830.285925 Eh
Sum of electronic and thermal Enthalpies -830.284981 Eh
Sum of electronic and thermal Free Energies -830.355245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1375 0.1394 0.4719 1.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9907 -121.5551 -122.3491 -0.0271 0.5601 2.4298

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