GENERAL INFO

Title: 000097597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -1239.71955128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5151 3.0504 0.2869 3.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7165 -161.8296 -154.1903 14.8352 2.2669 -4.2080

JOB |

Energies

Energy Value Units
SCF Done: -1239.71953419 Eh
Zero-point correction 0.333394 Eh
Thermal correction to Energy 0.355716 Eh
Thermal correction to Enthalpy 0.356660 Eh
Thermal correction to Gibbs Free Energy 0.282232 Eh
Sum of electronic and zero-point Energies -1239.386141 Eh
Sum of electronic and thermal Energies -1239.363818 Eh
Sum of electronic and thermal Enthalpies -1239.362874 Eh
Sum of electronic and thermal Free Energies -1239.437303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4335 -3.0994 0.1500 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8398 -162.7660 -153.8338 13.5227 -1.6857 3.8747

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