GENERAL INFO

Title: 000009646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1013.52003959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1437 2.7731 -2.9371 6.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8766 -125.3918 -125.5438 -18.5050 -1.4475 -0.3138

JOB |

Energies

Energy Value Units
SCF Done: -1013.51994141 Eh
Zero-point correction 0.329876 Eh
Thermal correction to Energy 0.348320 Eh
Thermal correction to Enthalpy 0.349264 Eh
Thermal correction to Gibbs Free Energy 0.285523 Eh
Sum of electronic and zero-point Energies -1013.190065 Eh
Sum of electronic and thermal Energies -1013.171622 Eh
Sum of electronic and thermal Enthalpies -1013.170678 Eh
Sum of electronic and thermal Free Energies -1013.234419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3125 -2.4288 -2.9402 6.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1619 -125.0030 -125.5552 -18.4711 -0.9357 1.3761

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