GENERAL INFO

Title: 000033227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1
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: -793.855231434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2588 0.0293 0.8277 0.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0671 -123.8856 -118.6543 -1.7044 -1.8813 3.3400

JOB |

Energies

Energy Value Units
SCF Done: -793.855147962 Eh
Zero-point correction 0.411166 Eh
Thermal correction to Energy 0.432114 Eh
Thermal correction to Enthalpy 0.433058 Eh
Thermal correction to Gibbs Free Energy 0.360607 Eh
Sum of electronic and zero-point Energies -793.443982 Eh
Sum of electronic and thermal Energies -793.423034 Eh
Sum of electronic and thermal Enthalpies -793.422090 Eh
Sum of electronic and thermal Free Energies -793.494541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2517 0.1248 -0.8213 0.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6790 -122.8066 -119.2848 2.7102 -1.1082 -3.7985

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