GENERAL INFO

Title: 000162460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 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: -1391.67664119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5492 -0.6326 0.8506 10.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3782 -220.6957 -175.7955 18.0901 -8.8168 -1.9859

JOB |

Energies

Energy Value Units
SCF Done: -1391.67662217 Eh
Zero-point correction 0.418440 Eh
Thermal correction to Energy 0.449324 Eh
Thermal correction to Enthalpy 0.450268 Eh
Thermal correction to Gibbs Free Energy 0.352899 Eh
Sum of electronic and zero-point Energies -1391.258183 Eh
Sum of electronic and thermal Energies -1391.227298 Eh
Sum of electronic and thermal Enthalpies -1391.226354 Eh
Sum of electronic and thermal Free Energies -1391.323723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3333 -5.0248 -0.1927 10.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6791 -219.2096 -179.5963 -18.5592 6.3721 7.8510

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