GENERAL INFO

Title: 000058521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1395.30487086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2648 1.0588 -0.1979 1.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7845 -146.7186 -194.6901 13.1140 -5.4657 17.6986

JOB |

Energies

Energy Value Units
SCF Done: -1395.30484230 Eh
Zero-point correction 0.491173 Eh
Thermal correction to Energy 0.519909 Eh
Thermal correction to Enthalpy 0.520854 Eh
Thermal correction to Gibbs Free Energy 0.428429 Eh
Sum of electronic and zero-point Energies -1394.813669 Eh
Sum of electronic and thermal Energies -1394.784933 Eh
Sum of electronic and thermal Enthalpies -1394.783989 Eh
Sum of electronic and thermal Free Energies -1394.876413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1701 1.1691 -0.1640 1.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1334 -150.0001 -193.7330 15.1458 -3.6505 19.2333

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