GENERAL INFO

Title: 000276308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N
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: -793.877595834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9002 -2.0431 -0.0019 2.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1721 -116.6902 -123.2284 -6.5501 -4.2972 -0.8638

JOB |

Energies

Energy Value Units
SCF Done: -793.877597492 Eh
Zero-point correction 0.416857 Eh
Thermal correction to Energy 0.434887 Eh
Thermal correction to Enthalpy 0.435832 Eh
Thermal correction to Gibbs Free Energy 0.370892 Eh
Sum of electronic and zero-point Energies -793.460740 Eh
Sum of electronic and thermal Energies -793.442710 Eh
Sum of electronic and thermal Enthalpies -793.441766 Eh
Sum of electronic and thermal Free Energies -793.506705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8359 -2.0705 -0.0012 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9319 -117.3435 -123.2544 -7.0136 -4.2632 -1.0596

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