GENERAL INFO

Title: 000056484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 3
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: -864.688233840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0244 1.4916 -1.0298 2.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1079 -120.2761 -116.6454 -5.8824 7.4526 2.1060

JOB |

Energies

Energy Value Units
SCF Done: -864.688209017 Eh
Zero-point correction 0.354608 Eh
Thermal correction to Energy 0.376064 Eh
Thermal correction to Enthalpy 0.377008 Eh
Thermal correction to Gibbs Free Energy 0.300248 Eh
Sum of electronic and zero-point Energies -864.333601 Eh
Sum of electronic and thermal Energies -864.312145 Eh
Sum of electronic and thermal Enthalpies -864.311201 Eh
Sum of electronic and thermal Free Energies -864.387961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0165 -1.6198 -0.8325 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2057 -121.0445 -116.0992 -7.2507 -4.8647 -1.3612

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