GENERAL INFO

Title: 000093450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1071.62144318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1988 4.7316 2.6947 13.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2088 -107.3044 -127.3261 16.2164 13.9440 1.8041

JOB |

Energies

Energy Value Units
SCF Done: -1071.62141702 Eh
Zero-point correction 0.399579 Eh
Thermal correction to Energy 0.423926 Eh
Thermal correction to Enthalpy 0.424870 Eh
Thermal correction to Gibbs Free Energy 0.344068 Eh
Sum of electronic and zero-point Energies -1071.221838 Eh
Sum of electronic and thermal Energies -1071.197491 Eh
Sum of electronic and thermal Enthalpies -1071.196547 Eh
Sum of electronic and thermal Free Energies -1071.277349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5645 3.5724 -2.9579 12.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3542 -109.6783 -126.6361 -10.4191 15.4591 -0.5321

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