GENERAL INFO

Title: 000065794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 4
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: -980.209238954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7957 2.9295 0.7533 3.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1570 -131.1921 -115.6081 -10.3832 -7.5500 4.3542

JOB |

Energies

Energy Value Units
SCF Done: -980.209234927 Eh
Zero-point correction 0.409058 Eh
Thermal correction to Energy 0.433145 Eh
Thermal correction to Enthalpy 0.434089 Eh
Thermal correction to Gibbs Free Energy 0.351627 Eh
Sum of electronic and zero-point Energies -979.800177 Eh
Sum of electronic and thermal Energies -979.776090 Eh
Sum of electronic and thermal Enthalpies -979.775146 Eh
Sum of electronic and thermal Free Energies -979.857608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0350 -3.3378 -0.3958 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4824 -134.3028 -120.0277 9.7274 6.2335 3.6640

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