GENERAL INFO

Title: 000028847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -941.003369517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9648 -1.2888 -3.2310 6.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9571 -121.7600 -122.2093 2.8890 6.9336 -0.7038

JOB |

Energies

Energy Value Units
SCF Done: -941.003426679 Eh
Zero-point correction 0.382180 Eh
Thermal correction to Energy 0.403007 Eh
Thermal correction to Enthalpy 0.403951 Eh
Thermal correction to Gibbs Free Energy 0.334076 Eh
Sum of electronic and zero-point Energies -940.621246 Eh
Sum of electronic and thermal Energies -940.600420 Eh
Sum of electronic and thermal Enthalpies -940.599476 Eh
Sum of electronic and thermal Free Energies -940.669351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1130 -0.0122 3.2128 6.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2261 -121.2577 -122.2096 -1.3042 -7.6410 0.2169

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