GENERAL INFO

Title: 000127571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 2
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: -787.124133131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 -2.1409 0.0461 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0386 -107.8334 -110.5643 1.0132 -0.6817 -0.2703

JOB |

Energies

Energy Value Units
SCF Done: -787.124139428 Eh
Zero-point correction 0.312132 Eh
Thermal correction to Energy 0.327156 Eh
Thermal correction to Enthalpy 0.328101 Eh
Thermal correction to Gibbs Free Energy 0.271619 Eh
Sum of electronic and zero-point Energies -786.812007 Eh
Sum of electronic and thermal Energies -786.796983 Eh
Sum of electronic and thermal Enthalpies -786.796039 Eh
Sum of electronic and thermal Free Energies -786.852521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4975 -2.1424 -0.0296 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1417 -107.7413 -110.5627 -1.1742 -0.7381 0.2992

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