GENERAL INFO

Title: 000004603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 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: -1035.57152956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2015 1.7593 -6.0533 6.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0970 -127.8314 -137.5371 11.8391 14.5004 7.2027

JOB |

Energies

Energy Value Units
SCF Done: -1035.57154649 Eh
Zero-point correction 0.424181 Eh
Thermal correction to Energy 0.450388 Eh
Thermal correction to Enthalpy 0.451332 Eh
Thermal correction to Gibbs Free Energy 0.365565 Eh
Sum of electronic and zero-point Energies -1035.147365 Eh
Sum of electronic and thermal Energies -1035.121159 Eh
Sum of electronic and thermal Enthalpies -1035.120215 Eh
Sum of electronic and thermal Free Energies -1035.205981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 1.7691 -6.0535 6.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4829 -127.7867 -138.0977 12.1097 13.9052 7.3563

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