GENERAL INFO

Title: 000221332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO3
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: -555.484558801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1866 1.8827 -2.3265 3.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3140 -69.7027 -65.4483 -9.4800 1.4346 0.1028

JOB |

Energies

Energy Value Units
SCF Done: -555.484554271 Eh
Zero-point correction 0.218690 Eh
Thermal correction to Energy 0.232574 Eh
Thermal correction to Enthalpy 0.233518 Eh
Thermal correction to Gibbs Free Energy 0.177585 Eh
Sum of electronic and zero-point Energies -555.265865 Eh
Sum of electronic and thermal Energies -555.251981 Eh
Sum of electronic and thermal Enthalpies -555.251036 Eh
Sum of electronic and thermal Free Energies -555.306969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0692 1.7609 2.4742 3.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6434 -70.3985 -65.7476 9.6845 2.4411 -0.8614

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