GENERAL INFO

Title: 000258968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.217743439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3834 -0.5601 0.2280 0.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0743 -98.2152 -104.3422 8.8061 -4.1448 -1.9591

JOB |

Energies

Energy Value Units
SCF Done: -786.217692652 Eh
Zero-point correction 0.299168 Eh
Thermal correction to Energy 0.317684 Eh
Thermal correction to Enthalpy 0.318628 Eh
Thermal correction to Gibbs Free Energy 0.250528 Eh
Sum of electronic and zero-point Energies -785.918524 Eh
Sum of electronic and thermal Energies -785.900008 Eh
Sum of electronic and thermal Enthalpies -785.899064 Eh
Sum of electronic and thermal Free Energies -785.967165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3922 0.5061 -0.3204 0.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8633 -99.0019 -103.8240 -8.1967 4.5506 -2.7173

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