GENERAL INFO

Title: 000133875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1285.86088289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8787 -2.2056 -1.3548 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4984 -157.0513 -171.4494 12.9027 10.5875 -0.6086

JOB |

Energies

Energy Value Units
SCF Done: -1285.86079289 Eh
Zero-point correction 0.478716 Eh
Thermal correction to Energy 0.507175 Eh
Thermal correction to Enthalpy 0.508119 Eh
Thermal correction to Gibbs Free Energy 0.412732 Eh
Sum of electronic and zero-point Energies -1285.382077 Eh
Sum of electronic and thermal Energies -1285.353618 Eh
Sum of electronic and thermal Enthalpies -1285.352674 Eh
Sum of electronic and thermal Free Energies -1285.448061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8713 -2.3378 1.1181 2.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2768 -157.6240 -170.7071 -13.1808 9.1568 1.9084

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