GENERAL INFO

Title: 000251426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31N3
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: -753.346391981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8396 -2.4995 -0.2297 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7317 -109.4391 -113.3965 -3.5301 -1.7207 -0.0710

JOB |

Energies

Energy Value Units
SCF Done: -753.346533123 Eh
Zero-point correction 0.442080 Eh
Thermal correction to Energy 0.463693 Eh
Thermal correction to Enthalpy 0.464638 Eh
Thermal correction to Gibbs Free Energy 0.392911 Eh
Sum of electronic and zero-point Energies -752.904453 Eh
Sum of electronic and thermal Energies -752.882840 Eh
Sum of electronic and thermal Enthalpies -752.881896 Eh
Sum of electronic and thermal Free Energies -752.953622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8312 2.4376 -0.6076 2.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1866 -109.3485 -114.2076 -2.6952 2.5436 -0.4133

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