GENERAL INFO

Title: 000132718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1031.99585141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4895 0.1579 0.0238 0.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6679 -136.8451 -129.8092 4.8748 -5.5662 13.1887

JOB |

Energies

Energy Value Units
SCF Done: -1031.99573969 Eh
Zero-point correction 0.358719 Eh
Thermal correction to Energy 0.380689 Eh
Thermal correction to Enthalpy 0.381633 Eh
Thermal correction to Gibbs Free Energy 0.307726 Eh
Sum of electronic and zero-point Energies -1031.637021 Eh
Sum of electronic and thermal Energies -1031.615050 Eh
Sum of electronic and thermal Enthalpies -1031.614106 Eh
Sum of electronic and thermal Free Energies -1031.688013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4819 0.1762 0.0404 0.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8439 -131.5201 -136.0575 -2.2069 -4.5654 -13.8689

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