GENERAL INFO

Title: 000121621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3
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: -955.547309671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5472 4.1819 -1.5098 4.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1159 -126.4031 -124.6998 -8.1375 10.8754 -4.6658

JOB |

Energies

Energy Value Units
SCF Done: -955.547099249 Eh
Zero-point correction 0.332376 Eh
Thermal correction to Energy 0.352873 Eh
Thermal correction to Enthalpy 0.353817 Eh
Thermal correction to Gibbs Free Energy 0.280859 Eh
Sum of electronic and zero-point Energies -955.214723 Eh
Sum of electronic and thermal Energies -955.194227 Eh
Sum of electronic and thermal Enthalpies -955.193282 Eh
Sum of electronic and thermal Free Energies -955.266240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6488 -3.8406 2.1676 4.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7852 -128.2830 -123.2248 5.7058 -12.0478 -3.9574

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