GENERAL INFO

Title: 000229372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.297593528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9691 -3.2246 4.7643 6.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8262 -143.9291 -115.8443 18.8872 -5.1420 18.0373

JOB |

Energies

Energy Value Units
SCF Done: -916.297531895 Eh
Zero-point correction 0.303213 Eh
Thermal correction to Energy 0.323818 Eh
Thermal correction to Enthalpy 0.324762 Eh
Thermal correction to Gibbs Free Energy 0.249182 Eh
Sum of electronic and zero-point Energies -915.994319 Eh
Sum of electronic and thermal Energies -915.973714 Eh
Sum of electronic and thermal Enthalpies -915.972770 Eh
Sum of electronic and thermal Free Energies -916.048350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9800 0.4391 4.1144 6.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3029 -113.0600 -116.5802 13.3106 -11.2624 9.2320

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