GENERAL INFO

Title: 000060200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 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: -676.336333873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0486 0.4372 -0.8859 0.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2595 -100.0558 -98.5290 4.1392 1.0131 -0.5964

JOB |

Energies

Energy Value Units
SCF Done: -676.336293642 Eh
Zero-point correction 0.341271 Eh
Thermal correction to Energy 0.359772 Eh
Thermal correction to Enthalpy 0.360716 Eh
Thermal correction to Gibbs Free Energy 0.292420 Eh
Sum of electronic and zero-point Energies -675.995022 Eh
Sum of electronic and thermal Energies -675.976522 Eh
Sum of electronic and thermal Enthalpies -675.975578 Eh
Sum of electronic and thermal Free Energies -676.043874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0468 -0.8786 -0.4514 0.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3411 -98.9752 -99.4443 2.6761 -3.5682 0.9651

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