GENERAL INFO

Title: 000026143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -939.774959540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 -0.0437 -0.2320 0.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4125 -124.6653 -113.2396 -11.8440 -3.3198 -0.1885

JOB |

Energies

Energy Value Units
SCF Done: -939.774929044 Eh
Zero-point correction 0.360202 Eh
Thermal correction to Energy 0.381295 Eh
Thermal correction to Enthalpy 0.382240 Eh
Thermal correction to Gibbs Free Energy 0.306404 Eh
Sum of electronic and zero-point Energies -939.414728 Eh
Sum of electronic and thermal Energies -939.393634 Eh
Sum of electronic and thermal Enthalpies -939.392689 Eh
Sum of electronic and thermal Free Energies -939.468525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3857 0.0615 -0.2711 0.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4907 -126.7339 -114.2547 -11.3632 5.3388 2.7213

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