GENERAL INFO

Title: 000266431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO4
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: -1283.45441595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4970 4.9300 2.8240 6.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3114 -163.0339 -167.0722 -26.6289 13.8137 0.6616

JOB |

Energies

Energy Value Units
SCF Done: -1283.45435659 Eh
Zero-point correction 0.437087 Eh
Thermal correction to Energy 0.460923 Eh
Thermal correction to Enthalpy 0.461868 Eh
Thermal correction to Gibbs Free Energy 0.383062 Eh
Sum of electronic and zero-point Energies -1283.017270 Eh
Sum of electronic and thermal Energies -1282.993433 Eh
Sum of electronic and thermal Enthalpies -1282.992489 Eh
Sum of electronic and thermal Free Energies -1283.071294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6166 5.2626 1.9325 6.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9070 -162.3946 -168.1451 -23.6228 19.4545 0.7003

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