GENERAL INFO

Title: 000137819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 4
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: -1284.67732540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 0.2545 -0.0094 0.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2280 -164.7750 -175.1728 0.0267 -12.5690 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1284.67731900 Eh
Zero-point correction 0.456948 Eh
Thermal correction to Energy 0.484718 Eh
Thermal correction to Enthalpy 0.485663 Eh
Thermal correction to Gibbs Free Energy 0.392270 Eh
Sum of electronic and zero-point Energies -1284.220371 Eh
Sum of electronic and thermal Energies -1284.192601 Eh
Sum of electronic and thermal Enthalpies -1284.191656 Eh
Sum of electronic and thermal Free Energies -1284.285049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 0.2544 -0.0096 0.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4628 -164.7907 -174.9379 -0.0012 -12.6033 -0.0346

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