GENERAL INFO

Title: 000072330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1126.49169789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8418 3.4628 1.0804 12.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6364 -128.7327 -146.6535 12.8345 8.6467 -1.9505

JOB |

Energies

Energy Value Units
SCF Done: -1126.49167112 Eh
Zero-point correction 0.322436 Eh
Thermal correction to Energy 0.344649 Eh
Thermal correction to Enthalpy 0.345594 Eh
Thermal correction to Gibbs Free Energy 0.271303 Eh
Sum of electronic and zero-point Energies -1126.169235 Eh
Sum of electronic and thermal Energies -1126.147022 Eh
Sum of electronic and thermal Enthalpies -1126.146078 Eh
Sum of electronic and thermal Free Energies -1126.220368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6915 -3.8710 1.3074 12.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0095 -130.2060 -147.2019 15.1105 -9.7497 3.2718

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