GENERAL INFO

Title: 000185516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 1 O 5
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: -1357.44640275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7830 2.2520 -0.1219 3.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9462 -175.5076 -168.1544 11.9495 0.9411 0.2419

JOB |

Energies

Energy Value Units
SCF Done: -1357.44644710 Eh
Zero-point correction 0.415213 Eh
Thermal correction to Energy 0.443202 Eh
Thermal correction to Enthalpy 0.444147 Eh
Thermal correction to Gibbs Free Energy 0.355438 Eh
Sum of electronic and zero-point Energies -1357.031234 Eh
Sum of electronic and thermal Energies -1357.003245 Eh
Sum of electronic and thermal Enthalpies -1357.002301 Eh
Sum of electronic and thermal Free Energies -1357.091010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7574 -2.2757 0.2246 3.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6175 -174.6167 -168.1985 -12.6688 -0.6430 0.8551

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