GENERAL INFO

Title: 000151328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1127.69174195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9389 1.4939 -0.0581 2.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3504 -124.6116 -145.0299 9.9435 -0.1207 -1.8438

JOB |

Energies

Energy Value Units
SCF Done: -1127.69179909 Eh
Zero-point correction 0.346449 Eh
Thermal correction to Energy 0.368439 Eh
Thermal correction to Enthalpy 0.369383 Eh
Thermal correction to Gibbs Free Energy 0.296032 Eh
Sum of electronic and zero-point Energies -1127.345350 Eh
Sum of electronic and thermal Energies -1127.323360 Eh
Sum of electronic and thermal Enthalpies -1127.322416 Eh
Sum of electronic and thermal Free Energies -1127.395767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0250 -1.3759 0.0264 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3962 -125.5794 -145.1074 -10.3118 0.0158 -1.3923

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