GENERAL INFO

Title: 000151347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94480
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: -1284.73447995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5085 0.2538 -0.8652 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8956 -157.0694 -173.6710 4.1401 5.4710 -5.2416

JOB |

Energies

Energy Value Units
SCF Done: -1284.73448145 Eh
Zero-point correction 0.459724 Eh
Thermal correction to Energy 0.486038 Eh
Thermal correction to Enthalpy 0.486983 Eh
Thermal correction to Gibbs Free Energy 0.399341 Eh
Sum of electronic and zero-point Energies -1284.274758 Eh
Sum of electronic and thermal Energies -1284.248443 Eh
Sum of electronic and thermal Enthalpies -1284.247499 Eh
Sum of electronic and thermal Free Energies -1284.335140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5105 -0.2323 -0.8658 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4926 -157.1324 -173.6002 4.2142 -5.3117 5.3735

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