GENERAL INFO

Title: 000266164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2
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: -693.301279264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7697 1.9173 0.3375 2.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3529 -108.0442 -99.0776 -6.2137 1.2542 1.7312

JOB |

Energies

Energy Value Units
SCF Done: -693.301222877 Eh
Zero-point correction 0.336827 Eh
Thermal correction to Energy 0.354435 Eh
Thermal correction to Enthalpy 0.355379 Eh
Thermal correction to Gibbs Free Energy 0.288936 Eh
Sum of electronic and zero-point Energies -692.964396 Eh
Sum of electronic and thermal Energies -692.946788 Eh
Sum of electronic and thermal Enthalpies -692.945844 Eh
Sum of electronic and thermal Free Energies -693.012287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8635 2.1927 1.1700 2.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8438 -111.1948 -99.4568 -1.3666 -0.3537 -2.7169

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