GENERAL INFO

Title: 000161229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 9
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: -1313.13053999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1688 2.2667 -0.0713 4.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7707 -158.6813 -151.3206 -4.2287 -18.8274 -8.5098

JOB |

Energies

Energy Value Units
SCF Done: -1313.13045532 Eh
Zero-point correction 0.336978 Eh
Thermal correction to Energy 0.361161 Eh
Thermal correction to Enthalpy 0.362105 Eh
Thermal correction to Gibbs Free Energy 0.281692 Eh
Sum of electronic and zero-point Energies -1312.793478 Eh
Sum of electronic and thermal Energies -1312.769294 Eh
Sum of electronic and thermal Enthalpies -1312.768350 Eh
Sum of electronic and thermal Free Energies -1312.848763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3347 -1.8389 0.5887 4.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3672 -160.2127 -151.7652 1.8607 15.4500 -9.0701

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