GENERAL INFO

Title: 000025825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 3
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: -751.609188111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2211 0.7229 -0.0221 4.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5005 -104.8569 -97.1757 3.9072 -0.1644 0.1992

JOB |

Energies

Energy Value Units
SCF Done: -751.609192409 Eh
Zero-point correction 0.358704 Eh
Thermal correction to Energy 0.379172 Eh
Thermal correction to Enthalpy 0.380116 Eh
Thermal correction to Gibbs Free Energy 0.305716 Eh
Sum of electronic and zero-point Energies -751.250488 Eh
Sum of electronic and thermal Energies -751.230020 Eh
Sum of electronic and thermal Enthalpies -751.229076 Eh
Sum of electronic and thermal Free Energies -751.303476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2223 0.7168 -0.0004 4.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4946 -104.8344 -97.1705 3.8820 -0.0033 0.0101

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