GENERAL INFO

Title: 000200897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -868.020685874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4513 1.6467 -1.9508 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4598 -121.7684 -115.3102 -3.3024 -4.0015 1.2584

JOB |

Energies

Energy Value Units
SCF Done: -868.020681380 Eh
Zero-point correction 0.407854 Eh
Thermal correction to Energy 0.429196 Eh
Thermal correction to Enthalpy 0.430140 Eh
Thermal correction to Gibbs Free Energy 0.357299 Eh
Sum of electronic and zero-point Energies -867.612828 Eh
Sum of electronic and thermal Energies -867.591485 Eh
Sum of electronic and thermal Enthalpies -867.590541 Eh
Sum of electronic and thermal Free Energies -867.663382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9307 2.3940 0.3515 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8885 -120.4540 -116.1555 -2.0163 -4.4400 2.1327

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