GENERAL INFO

Title: 000004700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4766
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: -1012.32889256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7059 -7.1922 -4.4069 8.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1638 -153.4318 -125.6401 -2.2998 -9.5850 0.4025

JOB |

Energies

Energy Value Units
SCF Done: -1012.32889817 Eh
Zero-point correction 0.302827 Eh
Thermal correction to Energy 0.323322 Eh
Thermal correction to Enthalpy 0.324266 Eh
Thermal correction to Gibbs Free Energy 0.253044 Eh
Sum of electronic and zero-point Energies -1012.026071 Eh
Sum of electronic and thermal Energies -1012.005576 Eh
Sum of electronic and thermal Enthalpies -1012.004632 Eh
Sum of electronic and thermal Free Energies -1012.075855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7221 -7.3136 3.8970 8.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1433 -152.8334 -126.8943 0.1882 -9.1349 -5.3809

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