GENERAL INFO

Title: 000093663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -861.344251770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 0.1477 2.8720 2.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7044 -101.8538 -107.3838 4.0288 2.0841 -7.3617

JOB |

Energies

Energy Value Units
SCF Done: -861.344240757 Eh
Zero-point correction 0.301283 Eh
Thermal correction to Energy 0.321003 Eh
Thermal correction to Enthalpy 0.321948 Eh
Thermal correction to Gibbs Free Energy 0.250282 Eh
Sum of electronic and zero-point Energies -861.042958 Eh
Sum of electronic and thermal Energies -861.023237 Eh
Sum of electronic and thermal Enthalpies -861.022293 Eh
Sum of electronic and thermal Free Energies -861.093958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7143 -0.1001 2.8753 2.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8953 -101.6000 -107.5917 4.0003 -2.5041 7.2661

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