GENERAL INFO

Title: 000231960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.608341949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7563 -3.6279 -0.2178 3.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1724 -115.8362 -120.1981 2.9267 5.0959 2.5692

JOB |

Energies

Energy Value Units
SCF Done: -938.608202820 Eh
Zero-point correction 0.339111 Eh
Thermal correction to Energy 0.358435 Eh
Thermal correction to Enthalpy 0.359380 Eh
Thermal correction to Gibbs Free Energy 0.288852 Eh
Sum of electronic and zero-point Energies -938.269092 Eh
Sum of electronic and thermal Energies -938.249767 Eh
Sum of electronic and thermal Enthalpies -938.248823 Eh
Sum of electronic and thermal Free Energies -938.319351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7345 3.6291 0.2669 3.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0278 -115.1585 -120.6993 3.1617 -4.7657 -1.6541

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