GENERAL INFO

Title: 000069926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -938.630327946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1155 -0.8070 -1.1189 1.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0595 -113.0560 -116.3743 -6.1570 2.7219 -7.4264

JOB |

Energies

Energy Value Units
SCF Done: -938.630314979 Eh
Zero-point correction 0.335823 Eh
Thermal correction to Energy 0.357954 Eh
Thermal correction to Enthalpy 0.358898 Eh
Thermal correction to Gibbs Free Energy 0.277810 Eh
Sum of electronic and zero-point Energies -938.294492 Eh
Sum of electronic and thermal Energies -938.272361 Eh
Sum of electronic and thermal Enthalpies -938.271417 Eh
Sum of electronic and thermal Free Energies -938.352505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1931 -0.7062 1.1070 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3612 -113.8023 -116.3849 5.4979 3.5750 7.0926

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