GENERAL INFO

Title: 000027216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 2
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: -751.467395590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2134 -0.9832 -0.0044 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3161 -94.5045 -108.4637 -1.0905 -0.0004 -0.0384

JOB |

Energies

Energy Value Units
SCF Done: -751.467397128 Eh
Zero-point correction 0.344927 Eh
Thermal correction to Energy 0.364902 Eh
Thermal correction to Enthalpy 0.365846 Eh
Thermal correction to Gibbs Free Energy 0.294969 Eh
Sum of electronic and zero-point Energies -751.122470 Eh
Sum of electronic and thermal Energies -751.102495 Eh
Sum of electronic and thermal Enthalpies -751.101551 Eh
Sum of electronic and thermal Free Energies -751.172428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2241 -0.9588 0.0094 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5767 -94.4905 -108.4639 1.1725 0.0362 0.0065

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