GENERAL INFO

Title: 000098000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -977.891263885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3137 -2.0563 4.3418 7.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5629 -145.9872 -124.1784 -11.9117 -3.8918 6.7885

JOB |

Energies

Energy Value Units
SCF Done: -977.891183618 Eh
Zero-point correction 0.362998 Eh
Thermal correction to Energy 0.386220 Eh
Thermal correction to Enthalpy 0.387164 Eh
Thermal correction to Gibbs Free Energy 0.307534 Eh
Sum of electronic and zero-point Energies -977.528186 Eh
Sum of electronic and thermal Energies -977.504964 Eh
Sum of electronic and thermal Enthalpies -977.504020 Eh
Sum of electronic and thermal Free Energies -977.583650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3442 2.0888 -4.2879 7.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3065 -141.3551 -126.4597 11.6185 1.1190 10.2204

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