GENERAL INFO

Title: 000150446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 5
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: -1087.44911980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8214 5.1627 -3.2281 7.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8725 -125.1191 -133.1382 -21.1531 -4.0332 8.2294

JOB |

Energies

Energy Value Units
SCF Done: -1087.44906908 Eh
Zero-point correction 0.310736 Eh
Thermal correction to Energy 0.330800 Eh
Thermal correction to Enthalpy 0.331745 Eh
Thermal correction to Gibbs Free Energy 0.260685 Eh
Sum of electronic and zero-point Energies -1087.138333 Eh
Sum of electronic and thermal Energies -1087.118269 Eh
Sum of electronic and thermal Enthalpies -1087.117325 Eh
Sum of electronic and thermal Free Energies -1087.188384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2689 -6.5101 -2.0367 7.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5477 -141.2482 -131.2215 -25.3778 11.0946 -3.2551

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