GENERAL INFO

Title: 000210151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122576
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: -1284.67473212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8871 -1.4704 -0.1453 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4950 -174.5080 -162.9662 7.4123 6.1173 2.3706

JOB |

Energies

Energy Value Units
SCF Done: -1284.67487100 Eh
Zero-point correction 0.457912 Eh
Thermal correction to Energy 0.484110 Eh
Thermal correction to Enthalpy 0.485054 Eh
Thermal correction to Gibbs Free Energy 0.402599 Eh
Sum of electronic and zero-point Energies -1284.216959 Eh
Sum of electronic and thermal Energies -1284.190761 Eh
Sum of electronic and thermal Enthalpies -1284.189817 Eh
Sum of electronic and thermal Free Energies -1284.272272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7342 1.6466 -0.1473 2.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8973 -175.7324 -162.6005 5.7169 -6.5509 -1.5947

Report data Creative Commons License
This HTML file Creative Commons License