GENERAL INFO

Title: 000058320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -863.489891950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5185 -0.8976 -0.1218 1.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1448 -110.0926 -111.3616 0.7206 1.1001 -3.1782

JOB |

Energies

Energy Value Units
SCF Done: -863.489901597 Eh
Zero-point correction 0.334914 Eh
Thermal correction to Energy 0.353723 Eh
Thermal correction to Enthalpy 0.354668 Eh
Thermal correction to Gibbs Free Energy 0.287293 Eh
Sum of electronic and zero-point Energies -863.154988 Eh
Sum of electronic and thermal Energies -863.136178 Eh
Sum of electronic and thermal Enthalpies -863.135234 Eh
Sum of electronic and thermal Free Energies -863.202608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5364 0.8887 -0.1081 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0604 -109.9841 -111.3618 0.5368 -0.8105 3.2391

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