GENERAL INFO

Title: 000004908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 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: -822.575025514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5805 -2.0220 -0.0349 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4598 -98.2062 -115.3201 -13.0671 2.2151 1.2905

JOB |

Energies

Energy Value Units
SCF Done: -822.575011010 Eh
Zero-point correction 0.336511 Eh
Thermal correction to Energy 0.356022 Eh
Thermal correction to Enthalpy 0.356966 Eh
Thermal correction to Gibbs Free Energy 0.287213 Eh
Sum of electronic and zero-point Energies -822.238500 Eh
Sum of electronic and thermal Energies -822.218989 Eh
Sum of electronic and thermal Enthalpies -822.218045 Eh
Sum of electronic and thermal Free Energies -822.287798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3747 -2.0701 -0.0079 2.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8966 -96.3422 -115.3643 -9.6628 2.5145 0.8259

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