GENERAL INFO

Title: 000026455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17010
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: -939.786922031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7987 0.1962 1.3478 3.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0160 -124.6667 -121.6982 -8.9751 3.2313 8.2419

JOB |

Energies

Energy Value Units
SCF Done: -939.787055756 Eh
Zero-point correction 0.360056 Eh
Thermal correction to Energy 0.380475 Eh
Thermal correction to Enthalpy 0.381420 Eh
Thermal correction to Gibbs Free Energy 0.309503 Eh
Sum of electronic and zero-point Energies -939.426999 Eh
Sum of electronic and thermal Energies -939.406580 Eh
Sum of electronic and thermal Enthalpies -939.405636 Eh
Sum of electronic and thermal Free Energies -939.477553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7607 0.1809 -1.4253 3.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9570 -128.9256 -117.5037 9.4936 -0.7104 5.9444

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