GENERAL INFO

Title: 000048143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 1
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: -785.679308842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5681 -3.0577 1.3144 3.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5213 -103.6684 -110.1804 6.7577 -9.5013 -5.4264

JOB |

Energies

Energy Value Units
SCF Done: -785.679293553 Eh
Zero-point correction 0.350480 Eh
Thermal correction to Energy 0.370896 Eh
Thermal correction to Enthalpy 0.371840 Eh
Thermal correction to Gibbs Free Energy 0.299161 Eh
Sum of electronic and zero-point Energies -785.328814 Eh
Sum of electronic and thermal Energies -785.308397 Eh
Sum of electronic and thermal Enthalpies -785.307453 Eh
Sum of electronic and thermal Free Energies -785.380132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6186 3.1912 0.8546 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6592 -102.5685 -111.6862 8.3480 8.4850 4.0990

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