GENERAL INFO

Title: 000178944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1050.40275441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9999 -2.3244 0.7008 2.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2047 -126.1327 -140.1932 27.5376 6.4895 6.2626

JOB |

Energies

Energy Value Units
SCF Done: -1050.40274518 Eh
Zero-point correction 0.307789 Eh
Thermal correction to Energy 0.329518 Eh
Thermal correction to Enthalpy 0.330463 Eh
Thermal correction to Gibbs Free Energy 0.254837 Eh
Sum of electronic and zero-point Energies -1050.094956 Eh
Sum of electronic and thermal Energies -1050.073227 Eh
Sum of electronic and thermal Enthalpies -1050.072283 Eh
Sum of electronic and thermal Free Energies -1050.147908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9847 -2.3518 0.6259 2.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4192 -126.1801 -139.9423 27.2248 7.0786 6.5049

Report data Creative Commons License
This HTML file Creative Commons License