GENERAL INFO

Title: 000004388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -704.586124247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4168 1.5688 3.9256 4.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1318 -85.1170 -74.4313 -2.2119 3.4168 1.3007

JOB |

Energies

Energy Value Units
SCF Done: -704.586098021 Eh
Zero-point correction 0.205842 Eh
Thermal correction to Energy 0.220884 Eh
Thermal correction to Enthalpy 0.221828 Eh
Thermal correction to Gibbs Free Energy 0.161710 Eh
Sum of electronic and zero-point Energies -704.380256 Eh
Sum of electronic and thermal Energies -704.365214 Eh
Sum of electronic and thermal Enthalpies -704.364270 Eh
Sum of electronic and thermal Free Energies -704.424388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3064 -1.2992 4.0600 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0999 -85.6153 -74.6164 -2.3283 -3.2779 0.1004

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