GENERAL INFO

Title: 000021798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 3
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: -914.046591850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0800 -5.1360 -2.4768 5.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2281 -102.8508 -123.3584 -9.0406 3.3945 7.8290

JOB |

Energies

Energy Value Units
SCF Done: -914.046610459 Eh
Zero-point correction 0.262508 Eh
Thermal correction to Energy 0.280503 Eh
Thermal correction to Enthalpy 0.281448 Eh
Thermal correction to Gibbs Free Energy 0.214011 Eh
Sum of electronic and zero-point Energies -913.784103 Eh
Sum of electronic and thermal Energies -913.766107 Eh
Sum of electronic and thermal Enthalpies -913.765163 Eh
Sum of electronic and thermal Free Energies -913.832600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1077 5.0672 -2.3698 5.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3769 -99.0686 -123.5660 -8.1363 -5.3980 -6.1412

Report data Creative Commons License
This HTML file Creative Commons License