GENERAL INFO

Title: 000158619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 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: -1125.10097511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9529 0.6412 1.2742 2.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6750 -144.2969 -155.5385 6.6613 -6.2509 4.8868

JOB |

Energies

Energy Value Units
SCF Done: -1125.10094992 Eh
Zero-point correction 0.365949 Eh
Thermal correction to Energy 0.389026 Eh
Thermal correction to Enthalpy 0.389970 Eh
Thermal correction to Gibbs Free Energy 0.311045 Eh
Sum of electronic and zero-point Energies -1124.735001 Eh
Sum of electronic and thermal Energies -1124.711924 Eh
Sum of electronic and thermal Enthalpies -1124.710980 Eh
Sum of electronic and thermal Free Energies -1124.789905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9285 -0.6688 1.2971 2.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1920 -144.0225 -155.6296 7.2603 5.7735 -4.9816

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