GENERAL INFO

Title: 000058030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 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: -1076.96963799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7537 -5.0105 2.1233 6.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1836 -152.9178 -147.8845 10.6684 -3.2956 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -1076.96967174 Eh
Zero-point correction 0.482343 Eh
Thermal correction to Energy 0.510635 Eh
Thermal correction to Enthalpy 0.511579 Eh
Thermal correction to Gibbs Free Energy 0.420233 Eh
Sum of electronic and zero-point Energies -1076.487329 Eh
Sum of electronic and thermal Energies -1076.459037 Eh
Sum of electronic and thermal Enthalpies -1076.458093 Eh
Sum of electronic and thermal Free Energies -1076.549439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4511 5.5434 0.6768 6.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9319 -151.3868 -148.3025 14.7384 -0.5430 0.7113

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