GENERAL INFO

Title: 000048218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30567
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: -676.313309390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6560 1.6954 -2.0281 2.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9018 -101.3749 -98.7903 -10.1405 9.9157 5.7526

JOB |

Energies

Energy Value Units
SCF Done: -676.313315373 Eh
Zero-point correction 0.341654 Eh
Thermal correction to Energy 0.359843 Eh
Thermal correction to Enthalpy 0.360787 Eh
Thermal correction to Gibbs Free Energy 0.291829 Eh
Sum of electronic and zero-point Energies -675.971662 Eh
Sum of electronic and thermal Energies -675.953473 Eh
Sum of electronic and thermal Enthalpies -675.952529 Eh
Sum of electronic and thermal Free Energies -676.021486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6538 1.7314 -1.9980 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6487 -101.2696 -99.0120 -9.7434 9.4820 5.7640

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