GENERAL INFO

Title: 000060598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2
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: -846.775481670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6598 -1.6041 -0.2578 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0140 -115.5983 -127.3486 1.8660 -0.5693 -1.3807

JOB |

Energies

Energy Value Units
SCF Done: -846.775554322 Eh
Zero-point correction 0.387770 Eh
Thermal correction to Energy 0.405917 Eh
Thermal correction to Enthalpy 0.406861 Eh
Thermal correction to Gibbs Free Energy 0.342514 Eh
Sum of electronic and zero-point Energies -846.387784 Eh
Sum of electronic and thermal Energies -846.369638 Eh
Sum of electronic and thermal Enthalpies -846.368693 Eh
Sum of electronic and thermal Free Energies -846.433040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2388 -2.3208 0.4011 4.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5909 -117.3779 -127.5007 -4.6710 -0.4117 0.5458

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