GENERAL INFO

Title: 000253072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158586
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: -1050.45837196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6424 1.1319 0.7390 3.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0504 -125.6547 -135.0438 -7.8547 0.2714 -1.3423

JOB |

Energies

Energy Value Units
SCF Done: -1050.45830603 Eh
Zero-point correction 0.315204 Eh
Thermal correction to Energy 0.334167 Eh
Thermal correction to Enthalpy 0.335112 Eh
Thermal correction to Gibbs Free Energy 0.264086 Eh
Sum of electronic and zero-point Energies -1050.143102 Eh
Sum of electronic and thermal Energies -1050.124139 Eh
Sum of electronic and thermal Enthalpies -1050.123194 Eh
Sum of electronic and thermal Free Energies -1050.194220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6481 -0.9999 0.8866 3.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6131 -125.9687 -135.1341 -8.4323 0.0661 0.7195

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