GENERAL INFO

Title: 000044743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1001.59278558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1584 2.5871 1.8669 3.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3782 -144.8859 -148.9810 -3.0185 8.5120 -6.8879

JOB |

Energies

Energy Value Units
SCF Done: -1001.59284040 Eh
Zero-point correction 0.464919 Eh
Thermal correction to Energy 0.490729 Eh
Thermal correction to Enthalpy 0.491674 Eh
Thermal correction to Gibbs Free Energy 0.406897 Eh
Sum of electronic and zero-point Energies -1001.127922 Eh
Sum of electronic and thermal Energies -1001.102111 Eh
Sum of electronic and thermal Enthalpies -1001.101167 Eh
Sum of electronic and thermal Free Energies -1001.185943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 2.7437 1.6288 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2483 -147.2709 -148.3307 -2.4103 8.3523 -7.7734

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