GENERAL INFO

Title: 000127741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -705.723485381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 1.0686 0.2677 2.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3520 -84.0088 -88.5976 -0.6027 5.7816 0.6967

JOB |

Energies

Energy Value Units
SCF Done: -705.723468348 Eh
Zero-point correction 0.230828 Eh
Thermal correction to Energy 0.244920 Eh
Thermal correction to Enthalpy 0.245864 Eh
Thermal correction to Gibbs Free Energy 0.191581 Eh
Sum of electronic and zero-point Energies -705.492640 Eh
Sum of electronic and thermal Energies -705.478549 Eh
Sum of electronic and thermal Enthalpies -705.477605 Eh
Sum of electronic and thermal Free Energies -705.531887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1070 0.7678 0.2084 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7534 -83.5086 -88.7650 2.5958 5.6478 1.2196

Report data Creative Commons License
This HTML file Creative Commons License