GENERAL INFO

Title: 000298537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO5
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: -899.595621310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 -1.1248 -1.0958 1.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9725 -104.3974 -103.1798 5.4268 0.5783 6.5084

JOB |

Energies

Energy Value Units
SCF Done: -899.595593346 Eh
Zero-point correction 0.324002 Eh
Thermal correction to Energy 0.343134 Eh
Thermal correction to Enthalpy 0.344078 Eh
Thermal correction to Gibbs Free Energy 0.276199 Eh
Sum of electronic and zero-point Energies -899.271592 Eh
Sum of electronic and thermal Energies -899.252459 Eh
Sum of electronic and thermal Enthalpies -899.251515 Eh
Sum of electronic and thermal Free Energies -899.319394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4125 1.1965 -0.9890 1.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0621 -103.3103 -104.2084 4.9448 0.4693 -6.8359

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