GENERAL INFO

Title: 000003354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2001
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: -1283.53857591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0720 1.5409 -0.4724 4.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6420 -158.4521 -173.1768 22.1937 1.2551 -3.2998

JOB |

Energies

Energy Value Units
SCF Done: -1283.53858159 Eh
Zero-point correction 0.436995 Eh
Thermal correction to Energy 0.462993 Eh
Thermal correction to Enthalpy 0.463937 Eh
Thermal correction to Gibbs Free Energy 0.378279 Eh
Sum of electronic and zero-point Energies -1283.101586 Eh
Sum of electronic and thermal Energies -1283.075589 Eh
Sum of electronic and thermal Enthalpies -1283.074645 Eh
Sum of electronic and thermal Free Energies -1283.160302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0948 1.4054 0.6642 4.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2830 -157.8326 -172.8357 -22.7100 -0.0349 3.4461

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