GENERAL INFO

Title: 000120871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -945.106007606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7379 -0.9240 0.2723 2.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1641 -131.6285 -135.4140 -0.4949 -3.1666 6.3966

JOB |

Energies

Energy Value Units
SCF Done: -945.105890659 Eh
Zero-point correction 0.429644 Eh
Thermal correction to Energy 0.451340 Eh
Thermal correction to Enthalpy 0.452284 Eh
Thermal correction to Gibbs Free Energy 0.374705 Eh
Sum of electronic and zero-point Energies -944.676247 Eh
Sum of electronic and thermal Energies -944.654551 Eh
Sum of electronic and thermal Enthalpies -944.653607 Eh
Sum of electronic and thermal Free Energies -944.731186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7654 0.8592 -0.2013 2.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3222 -131.2257 -135.5477 0.2637 3.4092 6.1851

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