GENERAL INFO

Title: 000019484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -1283.54565422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5030 -1.9405 -0.2917 3.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8127 -172.6068 -171.3724 24.1714 2.8349 1.5561

JOB |

Energies

Energy Value Units
SCF Done: -1283.54560617 Eh
Zero-point correction 0.437252 Eh
Thermal correction to Energy 0.463231 Eh
Thermal correction to Enthalpy 0.464175 Eh
Thermal correction to Gibbs Free Energy 0.377134 Eh
Sum of electronic and zero-point Energies -1283.108354 Eh
Sum of electronic and thermal Energies -1283.082376 Eh
Sum of electronic and thermal Enthalpies -1283.081431 Eh
Sum of electronic and thermal Free Energies -1283.168473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5495 -1.8475 -0.4526 3.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9856 -171.2664 -171.5080 25.1067 3.4030 0.7486

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