GENERAL INFO

Title: 000056559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -958.035732162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1387 6.7997 -4.3930 8.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5930 -125.8309 -129.5758 9.0410 -16.5808 2.4133

JOB |

Energies

Energy Value Units
SCF Done: -958.035732489 Eh
Zero-point correction 0.375636 Eh
Thermal correction to Energy 0.399422 Eh
Thermal correction to Enthalpy 0.400366 Eh
Thermal correction to Gibbs Free Energy 0.319522 Eh
Sum of electronic and zero-point Energies -957.660097 Eh
Sum of electronic and thermal Energies -957.636311 Eh
Sum of electronic and thermal Enthalpies -957.635367 Eh
Sum of electronic and thermal Free Energies -957.716211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1312 6.7763 4.4325 8.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6954 -127.4481 -130.2679 -8.8279 -16.8576 -3.6877

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