GENERAL INFO

Title: 000039595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -730.434464441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1692 -1.2500 3.9792 4.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0178 -95.7986 -108.5042 0.8421 5.5111 -3.1407

JOB |

Energies

Energy Value Units
SCF Done: -730.434478673 Eh
Zero-point correction 0.333819 Eh
Thermal correction to Energy 0.352944 Eh
Thermal correction to Enthalpy 0.353888 Eh
Thermal correction to Gibbs Free Energy 0.284360 Eh
Sum of electronic and zero-point Energies -730.100659 Eh
Sum of electronic and thermal Energies -730.081535 Eh
Sum of electronic and thermal Enthalpies -730.080591 Eh
Sum of electronic and thermal Free Energies -730.150119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2022 2.4543 -3.3704 4.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8337 -94.9400 -109.3767 0.4157 -4.6493 1.1039

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