GENERAL INFO

Title: 000201666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119441
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: -916.366096181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3370 -2.0204 -0.2910 3.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3161 -114.7932 -119.9204 23.7023 4.2695 -0.1479

JOB |

Energies

Energy Value Units
SCF Done: -916.366058496 Eh
Zero-point correction 0.303480 Eh
Thermal correction to Energy 0.322362 Eh
Thermal correction to Enthalpy 0.323306 Eh
Thermal correction to Gibbs Free Energy 0.254371 Eh
Sum of electronic and zero-point Energies -916.062578 Eh
Sum of electronic and thermal Energies -916.043696 Eh
Sum of electronic and thermal Enthalpies -916.042752 Eh
Sum of electronic and thermal Free Energies -916.111688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3948 1.9711 -0.0227 3.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0111 -116.2286 -119.7334 23.7851 -0.7141 0.6322

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