GENERAL INFO

Title: 000039427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26334
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: -916.455156359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8377 -5.3875 -0.5144 6.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9452 -112.9767 -127.1613 2.7676 0.4809 -0.1446

JOB |

Energies

Energy Value Units
SCF Done: -916.455135997 Eh
Zero-point correction 0.307139 Eh
Thermal correction to Energy 0.325846 Eh
Thermal correction to Enthalpy 0.326791 Eh
Thermal correction to Gibbs Free Energy 0.257438 Eh
Sum of electronic and zero-point Energies -916.147997 Eh
Sum of electronic and thermal Energies -916.129290 Eh
Sum of electronic and thermal Enthalpies -916.128345 Eh
Sum of electronic and thermal Free Energies -916.197698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7377 5.4065 -0.7862 6.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8304 -113.1532 -127.1799 1.5733 -1.0433 -0.4513

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