GENERAL INFO

Title: 000005617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 N 3 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: -1059.27114898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6381 -3.4570 -0.6203 3.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1112 -158.3176 -149.8700 -10.0051 -1.7468 1.6455

JOB |

Energies

Energy Value Units
SCF Done: -1059.27056616 Eh
Zero-point correction 0.536111 Eh
Thermal correction to Energy 0.557689 Eh
Thermal correction to Enthalpy 0.558633 Eh
Thermal correction to Gibbs Free Energy 0.485171 Eh
Sum of electronic and zero-point Energies -1058.734455 Eh
Sum of electronic and thermal Energies -1058.712877 Eh
Sum of electronic and thermal Enthalpies -1058.711933 Eh
Sum of electronic and thermal Free Energies -1058.785396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5197 3.5297 -0.1138 3.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8608 -157.1871 -150.5231 -10.1215 0.5395 -2.1695

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