GENERAL INFO

Title: 000017952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 3
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: -746.889958521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8606 1.3164 -0.5868 1.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5512 -86.3212 -95.0805 7.4082 4.5155 3.3522

JOB |

Energies

Energy Value Units
SCF Done: -746.889891377 Eh
Zero-point correction 0.273343 Eh
Thermal correction to Energy 0.289305 Eh
Thermal correction to Enthalpy 0.290249 Eh
Thermal correction to Gibbs Free Energy 0.228462 Eh
Sum of electronic and zero-point Energies -746.616549 Eh
Sum of electronic and thermal Energies -746.600586 Eh
Sum of electronic and thermal Enthalpies -746.599642 Eh
Sum of electronic and thermal Free Energies -746.661430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8041 -1.2451 0.7877 1.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7502 -86.6779 -96.2255 -8.2411 -2.9122 1.6457

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