GENERAL INFO

Title: 000178829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1166.91020211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 1.3013 0.1964 1.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6789 -134.7274 -154.3771 -8.4394 -5.0090 -3.3310

JOB |

Energies

Energy Value Units
SCF Done: -1166.91017537 Eh
Zero-point correction 0.373195 Eh
Thermal correction to Energy 0.396700 Eh
Thermal correction to Enthalpy 0.397644 Eh
Thermal correction to Gibbs Free Energy 0.320601 Eh
Sum of electronic and zero-point Energies -1166.536980 Eh
Sum of electronic and thermal Energies -1166.513475 Eh
Sum of electronic and thermal Enthalpies -1166.512531 Eh
Sum of electronic and thermal Free Energies -1166.589574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2418 -1.2998 -0.1528 1.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1749 -135.7278 -153.9921 8.8916 4.7472 -4.0460

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