GENERAL INFO

Title: 000147673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1011.18346704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4053 -0.9682 -0.0683 5.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9679 -127.7152 -128.2305 21.6624 -0.2020 -1.9227

JOB |

Energies

Energy Value Units
SCF Done: -1011.18350479 Eh
Zero-point correction 0.282000 Eh
Thermal correction to Energy 0.301046 Eh
Thermal correction to Enthalpy 0.301990 Eh
Thermal correction to Gibbs Free Energy 0.234349 Eh
Sum of electronic and zero-point Energies -1010.901505 Eh
Sum of electronic and thermal Energies -1010.882459 Eh
Sum of electronic and thermal Enthalpies -1010.881515 Eh
Sum of electronic and thermal Free Energies -1010.949156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3668 1.1642 -0.0085 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9420 -126.0252 -128.4321 -21.9161 -0.2259 -2.3996

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