GENERAL INFO

Title: 000155023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1012.30158378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0900 2.3768 0.2838 2.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9359 -116.8619 -124.7163 21.5630 -11.3450 9.1858

JOB |

Energies

Energy Value Units
SCF Done: -1012.30146267 Eh
Zero-point correction 0.306764 Eh
Thermal correction to Energy 0.325016 Eh
Thermal correction to Enthalpy 0.325960 Eh
Thermal correction to Gibbs Free Energy 0.262363 Eh
Sum of electronic and zero-point Energies -1011.994698 Eh
Sum of electronic and thermal Energies -1011.976447 Eh
Sum of electronic and thermal Enthalpies -1011.975502 Eh
Sum of electronic and thermal Free Energies -1012.039100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7011 -2.5322 0.1226 2.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2810 -110.1543 -125.7384 17.7234 13.9145 -6.2671

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