GENERAL INFO

Title: 000013349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -783.107965053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4818 2.2512 -1.6796 7.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7889 -91.4091 -93.1800 1.3625 5.3588 1.5490

JOB |

Energies

Energy Value Units
SCF Done: -783.107971315 Eh
Zero-point correction 0.262234 Eh
Thermal correction to Energy 0.279245 Eh
Thermal correction to Enthalpy 0.280190 Eh
Thermal correction to Gibbs Free Energy 0.215937 Eh
Sum of electronic and zero-point Energies -782.845737 Eh
Sum of electronic and thermal Energies -782.828726 Eh
Sum of electronic and thermal Enthalpies -782.827782 Eh
Sum of electronic and thermal Free Energies -782.892035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5154 -2.1769 1.6468 7.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3607 -91.4822 -93.3092 -1.3767 -5.6175 1.6920

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