GENERAL INFO

Title: 000227438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H37N
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: -799.826126127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1721 -0.8412 -0.0028 0.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2857 -128.0137 -128.1066 -0.6138 -0.2019 0.9173

JOB |

Energies

Energy Value Units
SCF Done: -799.825959389 Eh
Zero-point correction 0.525892 Eh
Thermal correction to Energy 0.546407 Eh
Thermal correction to Enthalpy 0.547351 Eh
Thermal correction to Gibbs Free Energy 0.477549 Eh
Sum of electronic and zero-point Energies -799.300067 Eh
Sum of electronic and thermal Energies -799.279552 Eh
Sum of electronic and thermal Enthalpies -799.278608 Eh
Sum of electronic and thermal Free Energies -799.348410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2087 0.8332 0.0241 0.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2660 -127.9681 -128.1686 -0.5694 0.2019 -0.9349

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