GENERAL INFO

Title: 000295341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O
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: -785.744892388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8683 -3.5090 -0.4932 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4208 -103.7672 -114.5968 11.7667 2.4848 3.5147

JOB |

Energies

Energy Value Units
SCF Done: -785.744875645 Eh
Zero-point correction 0.351641 Eh
Thermal correction to Energy 0.372134 Eh
Thermal correction to Enthalpy 0.373078 Eh
Thermal correction to Gibbs Free Energy 0.300922 Eh
Sum of electronic and zero-point Energies -785.393235 Eh
Sum of electronic and thermal Energies -785.372741 Eh
Sum of electronic and thermal Enthalpies -785.371797 Eh
Sum of electronic and thermal Free Energies -785.443953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8388 -3.5335 -0.3497 3.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1355 -103.6718 -114.8982 11.5218 1.8217 2.9419

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