GENERAL INFO

Title: 000052149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -994.340428002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7881 0.8701 0.7224 22.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
55.5376 -114.4100 -116.6987 18.4913 2.3495 5.5030

JOB |

Energies

Energy Value Units
SCF Done: -994.340344313 Eh
Zero-point correction 0.367591 Eh
Thermal correction to Energy 0.389091 Eh
Thermal correction to Enthalpy 0.390035 Eh
Thermal correction to Gibbs Free Energy 0.316667 Eh
Sum of electronic and zero-point Energies -993.972753 Eh
Sum of electronic and thermal Energies -993.951254 Eh
Sum of electronic and thermal Enthalpies -993.950309 Eh
Sum of electronic and thermal Free Energies -994.023677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.7384 2.0068 1.1753 21.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
47.6734 -113.0691 -119.0490 11.6523 -7.6929 3.9123

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