GENERAL INFO

Title: 000273813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4
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: -1050.46150962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7479 -0.5746 -1.7938 2.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4005 -112.5350 -141.9879 -7.1645 -5.8159 -5.7334

JOB |

Energies

Energy Value Units
SCF Done: -1050.46151219 Eh
Zero-point correction 0.310289 Eh
Thermal correction to Energy 0.332141 Eh
Thermal correction to Enthalpy 0.333085 Eh
Thermal correction to Gibbs Free Energy 0.259250 Eh
Sum of electronic and zero-point Energies -1050.151224 Eh
Sum of electronic and thermal Energies -1050.129372 Eh
Sum of electronic and thermal Enthalpies -1050.128427 Eh
Sum of electronic and thermal Free Energies -1050.202262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7071 0.5682 -1.8125 2.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3621 -112.1099 -142.4074 -6.9154 4.7655 6.0398

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