GENERAL INFO

Title: 000064526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40057
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: -1001.61742347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5728 -0.1469 3.0456 3.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9999 -150.0313 -144.6959 -8.0522 -4.5921 -7.7871

JOB |

Energies

Energy Value Units
SCF Done: -1001.61738247 Eh
Zero-point correction 0.470628 Eh
Thermal correction to Energy 0.492757 Eh
Thermal correction to Enthalpy 0.493701 Eh
Thermal correction to Gibbs Free Energy 0.418887 Eh
Sum of electronic and zero-point Energies -1001.146755 Eh
Sum of electronic and thermal Energies -1001.124625 Eh
Sum of electronic and thermal Enthalpies -1001.123681 Eh
Sum of electronic and thermal Free Energies -1001.198495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5937 0.0894 3.0370 3.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8577 -150.1720 -144.1050 -8.4522 5.0020 7.4978

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