GENERAL INFO

Title: 000076808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -918.810171325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6451 -1.2469 3.1754 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6534 -121.5640 -118.2410 10.1533 2.3705 -3.2226

JOB |

Energies

Energy Value Units
SCF Done: -918.810145311 Eh
Zero-point correction 0.350166 Eh
Thermal correction to Energy 0.371595 Eh
Thermal correction to Enthalpy 0.372539 Eh
Thermal correction to Gibbs Free Energy 0.295961 Eh
Sum of electronic and zero-point Energies -918.459979 Eh
Sum of electronic and thermal Energies -918.438551 Eh
Sum of electronic and thermal Enthalpies -918.437606 Eh
Sum of electronic and thermal Free Energies -918.514184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 -1.1649 -3.1636 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4783 -121.8803 -118.7809 -10.1655 1.7630 3.6733

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