GENERAL INFO

Title: 000110874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -768.490983980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7624 0.3898 -3.8650 4.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1125 -101.3939 -114.6640 -2.1139 5.7396 2.1787

JOB |

Energies

Energy Value Units
SCF Done: -768.491022675 Eh
Zero-point correction 0.342334 Eh
Thermal correction to Energy 0.361024 Eh
Thermal correction to Enthalpy 0.361969 Eh
Thermal correction to Gibbs Free Energy 0.292255 Eh
Sum of electronic and zero-point Energies -768.148688 Eh
Sum of electronic and thermal Energies -768.129998 Eh
Sum of electronic and thermal Enthalpies -768.129054 Eh
Sum of electronic and thermal Free Energies -768.198768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7129 0.5541 -3.8670 4.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1323 -101.6375 -115.0395 -2.1419 4.7358 2.6951

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