GENERAL INFO

Title: 000018967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1319.41320553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8614 -0.9021 -0.1002 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6850 -147.0075 -171.7335 23.9435 -5.2335 -4.5338

JOB |

Energies

Energy Value Units
SCF Done: -1319.41319286 Eh
Zero-point correction 0.413020 Eh
Thermal correction to Energy 0.438777 Eh
Thermal correction to Enthalpy 0.439721 Eh
Thermal correction to Gibbs Free Energy 0.353838 Eh
Sum of electronic and zero-point Energies -1319.000173 Eh
Sum of electronic and thermal Energies -1318.974416 Eh
Sum of electronic and thermal Enthalpies -1318.973472 Eh
Sum of electronic and thermal Free Energies -1319.059355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8763 0.8745 0.0467 2.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4520 -146.1228 -172.5548 -23.9166 5.3300 -2.2298

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