GENERAL INFO

Title: 000032201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4
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: -939.789062491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3085 -2.9570 -1.6372 3.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7291 -114.8145 -121.4387 1.6539 0.8806 1.5935

JOB |

Energies

Energy Value Units
SCF Done: -939.789045077 Eh
Zero-point correction 0.356944 Eh
Thermal correction to Energy 0.379995 Eh
Thermal correction to Enthalpy 0.380939 Eh
Thermal correction to Gibbs Free Energy 0.300696 Eh
Sum of electronic and zero-point Energies -939.432101 Eh
Sum of electronic and thermal Energies -939.409050 Eh
Sum of electronic and thermal Enthalpies -939.408106 Eh
Sum of electronic and thermal Free Energies -939.488349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9836 -3.2626 -1.2344 3.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1889 -112.8346 -122.4010 5.4621 -0.1271 0.0113

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