GENERAL INFO

Title: 000052255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 2
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: -1075.56056645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 -2.0014 -3.8314 4.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5550 -120.4757 -145.5892 -12.4213 8.0548 9.9477

JOB |

Energies

Energy Value Units
SCF Done: -1075.56049033 Eh
Zero-point correction 0.447571 Eh
Thermal correction to Energy 0.472448 Eh
Thermal correction to Enthalpy 0.473393 Eh
Thermal correction to Gibbs Free Energy 0.388480 Eh
Sum of electronic and zero-point Energies -1075.112919 Eh
Sum of electronic and thermal Energies -1075.088042 Eh
Sum of electronic and thermal Enthalpies -1075.087098 Eh
Sum of electronic and thermal Free Energies -1075.172010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4691 1.8499 -3.7725 4.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9889 -129.0916 -148.1813 -18.3558 -5.2425 -11.9238

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