GENERAL INFO

Title: 000058327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -768.498149706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4624 2.7012 0.1273 3.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0005 -112.7098 -111.5704 6.8388 0.3278 0.1611

JOB |

Energies

Energy Value Units
SCF Done: -768.498055592 Eh
Zero-point correction 0.343395 Eh
Thermal correction to Energy 0.360666 Eh
Thermal correction to Enthalpy 0.361610 Eh
Thermal correction to Gibbs Free Energy 0.297735 Eh
Sum of electronic and zero-point Energies -768.154661 Eh
Sum of electronic and thermal Energies -768.137390 Eh
Sum of electronic and thermal Enthalpies -768.136445 Eh
Sum of electronic and thermal Free Energies -768.200320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5025 2.5233 -0.9079 3.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7026 -112.4049 -111.8205 -6.4340 1.8232 0.4926

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