GENERAL INFO

Title: 000003895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1240.92061875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0816 -5.8060 1.2582 5.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3644 -176.6321 -150.8838 7.5850 -7.8013 8.3882

JOB |

Energies

Energy Value Units
SCF Done: -1240.92055799 Eh
Zero-point correction 0.353828 Eh
Thermal correction to Energy 0.378189 Eh
Thermal correction to Enthalpy 0.379133 Eh
Thermal correction to Gibbs Free Energy 0.297471 Eh
Sum of electronic and zero-point Energies -1240.566730 Eh
Sum of electronic and thermal Energies -1240.542369 Eh
Sum of electronic and thermal Enthalpies -1240.541425 Eh
Sum of electronic and thermal Free Energies -1240.623087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7590 -0.8423 -1.1934 5.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0908 -117.5818 -152.4769 1.3360 -10.3981 -4.5266

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