GENERAL INFO

Title: 000025941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -862.328510699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2512 1.0058 0.1899 3.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4490 -103.0812 -116.2347 -4.5688 7.7402 5.5784

JOB |

Energies

Energy Value Units
SCF Done: -862.328520557 Eh
Zero-point correction 0.312078 Eh
Thermal correction to Energy 0.330734 Eh
Thermal correction to Enthalpy 0.331679 Eh
Thermal correction to Gibbs Free Energy 0.264529 Eh
Sum of electronic and zero-point Energies -862.016443 Eh
Sum of electronic and thermal Energies -861.997786 Eh
Sum of electronic and thermal Enthalpies -861.996842 Eh
Sum of electronic and thermal Free Energies -862.063991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1123 2.6648 0.2376 3.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8503 -113.9726 -115.0055 -7.6597 1.7212 9.8711

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