GENERAL INFO

Title: 000201940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -886.193648720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0599 0.5514 0.7044 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2779 -120.2812 -122.6192 -1.2918 -2.3459 3.3880

JOB |

Energies

Energy Value Units
SCF Done: -886.193689796 Eh
Zero-point correction 0.430937 Eh
Thermal correction to Energy 0.450763 Eh
Thermal correction to Enthalpy 0.451707 Eh
Thermal correction to Gibbs Free Energy 0.379055 Eh
Sum of electronic and zero-point Energies -885.762753 Eh
Sum of electronic and thermal Energies -885.742927 Eh
Sum of electronic and thermal Enthalpies -885.741982 Eh
Sum of electronic and thermal Free Energies -885.814635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1132 -0.2613 0.7134 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6697 -120.2977 -122.8609 2.3053 1.9941 -3.5785

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