GENERAL INFO

Title: 000181538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1317.00816062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 0.5900 -0.6392 0.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4669 -170.1894 -160.6529 1.2541 0.3063 3.4194

JOB |

Energies

Energy Value Units
SCF Done: -1317.00816735 Eh
Zero-point correction 0.366997 Eh
Thermal correction to Energy 0.391660 Eh
Thermal correction to Enthalpy 0.392604 Eh
Thermal correction to Gibbs Free Energy 0.311506 Eh
Sum of electronic and zero-point Energies -1316.641170 Eh
Sum of electronic and thermal Energies -1316.616508 Eh
Sum of electronic and thermal Enthalpies -1316.615563 Eh
Sum of electronic and thermal Free Energies -1316.696661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0965 -0.5854 0.6441 0.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4208 -170.0749 -160.7284 -0.8159 -0.1983 3.4505

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