GENERAL INFO

Title: 000133383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -821.174452206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9772 1.1539 -3.3469 3.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3884 -88.2613 -108.6410 4.7480 1.9675 6.6153

JOB |

Energies

Energy Value Units
SCF Done: -821.174471102 Eh
Zero-point correction 0.267352 Eh
Thermal correction to Energy 0.285763 Eh
Thermal correction to Enthalpy 0.286708 Eh
Thermal correction to Gibbs Free Energy 0.217176 Eh
Sum of electronic and zero-point Energies -820.907119 Eh
Sum of electronic and thermal Energies -820.888708 Eh
Sum of electronic and thermal Enthalpies -820.887764 Eh
Sum of electronic and thermal Free Energies -820.957296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2002 -0.8495 -3.3650 3.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7290 -89.5907 -109.1898 4.1343 -3.3574 -5.4463

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