GENERAL INFO

Title: 000052557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -916.427239118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6217 -5.3607 -2.1792 5.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4793 -102.2055 -124.2610 6.0611 -2.5542 -7.3492

JOB |

Energies

Energy Value Units
SCF Done: -916.427244737 Eh
Zero-point correction 0.305111 Eh
Thermal correction to Energy 0.325581 Eh
Thermal correction to Enthalpy 0.326525 Eh
Thermal correction to Gibbs Free Energy 0.253172 Eh
Sum of electronic and zero-point Energies -916.122133 Eh
Sum of electronic and thermal Energies -916.101664 Eh
Sum of electronic and thermal Enthalpies -916.100719 Eh
Sum of electronic and thermal Free Energies -916.174073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 -5.3756 2.1282 5.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4254 -105.6903 -124.2228 -6.3251 -4.4592 6.8439

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