GENERAL INFO

Title: 000048575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30217
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: -916.457054711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6965 -0.4194 -0.3510 1.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8405 -121.2738 -124.2752 -3.4359 0.6131 0.7917

JOB |

Energies

Energy Value Units
SCF Done: -916.457065039 Eh
Zero-point correction 0.307016 Eh
Thermal correction to Energy 0.326276 Eh
Thermal correction to Enthalpy 0.327220 Eh
Thermal correction to Gibbs Free Energy 0.256957 Eh
Sum of electronic and zero-point Energies -916.150049 Eh
Sum of electronic and thermal Energies -916.130789 Eh
Sum of electronic and thermal Enthalpies -916.129845 Eh
Sum of electronic and thermal Free Energies -916.200108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6519 0.5924 0.3127 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8440 -122.0395 -124.2658 2.9183 -0.3240 0.9496

Report data Creative Commons License
This HTML file Creative Commons License