GENERAL INFO

Title: 000062156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 3
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: -1266.05876422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1150 -2.3155 0.3580 2.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2528 -159.1441 -171.5954 16.0215 4.3233 2.7942

JOB |

Energies

Energy Value Units
SCF Done: -1266.05871939 Eh
Zero-point correction 0.491180 Eh
Thermal correction to Energy 0.519919 Eh
Thermal correction to Enthalpy 0.520863 Eh
Thermal correction to Gibbs Free Energy 0.427676 Eh
Sum of electronic and zero-point Energies -1265.567539 Eh
Sum of electronic and thermal Energies -1265.538801 Eh
Sum of electronic and thermal Enthalpies -1265.537857 Eh
Sum of electronic and thermal Free Energies -1265.631043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1554 2.2883 0.4939 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7722 -157.9869 -171.9024 15.9397 -3.3575 -2.0350

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