GENERAL INFO

Title: 000282364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2
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: -787.165543128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0785 -2.2898 -3.7288 5.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7029 -106.9426 -107.6770 7.2050 1.1118 -7.9964

JOB |

Energies

Energy Value Units
SCF Done: -787.165557339 Eh
Zero-point correction 0.312712 Eh
Thermal correction to Energy 0.328262 Eh
Thermal correction to Enthalpy 0.329206 Eh
Thermal correction to Gibbs Free Energy 0.269321 Eh
Sum of electronic and zero-point Energies -786.852845 Eh
Sum of electronic and thermal Energies -786.837296 Eh
Sum of electronic and thermal Enthalpies -786.836351 Eh
Sum of electronic and thermal Free Energies -786.896236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1989 -2.3633 -3.5793 5.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2518 -107.5360 -107.5690 7.5472 2.3211 -7.8633

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