GENERAL INFO

Title: 000107215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -789.525001049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0232 1.3279 -0.2978 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6987 -111.3508 -106.0228 -3.2122 1.0046 5.5283

JOB |

Energies

Energy Value Units
SCF Done: -789.525013819 Eh
Zero-point correction 0.352032 Eh
Thermal correction to Energy 0.371160 Eh
Thermal correction to Enthalpy 0.372104 Eh
Thermal correction to Gibbs Free Energy 0.302888 Eh
Sum of electronic and zero-point Energies -789.172982 Eh
Sum of electronic and thermal Energies -789.153854 Eh
Sum of electronic and thermal Enthalpies -789.152910 Eh
Sum of electronic and thermal Free Energies -789.222126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0918 -1.1924 -0.1115 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2926 -111.9780 -104.8789 5.2400 -2.1951 4.4811

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