GENERAL INFO

Title: 000064288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40157
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: -1283.60965190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5115 1.7022 -1.2046 2.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7052 -157.1287 -173.2433 -4.2584 11.8068 7.4282

JOB |

Energies

Energy Value Units
SCF Done: -1283.60936745 Eh
Zero-point correction 0.440576 Eh
Thermal correction to Energy 0.463627 Eh
Thermal correction to Enthalpy 0.464571 Eh
Thermal correction to Gibbs Free Energy 0.388162 Eh
Sum of electronic and zero-point Energies -1283.168791 Eh
Sum of electronic and thermal Energies -1283.145740 Eh
Sum of electronic and thermal Enthalpies -1283.144796 Eh
Sum of electronic and thermal Free Energies -1283.221205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5027 -1.5771 1.3669 2.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6864 -155.7579 -174.4710 3.0699 -12.0085 5.7550

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