GENERAL INFO

Title: 000275544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.866979980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0861 0.8599 -0.2211 0.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6901 -99.3229 -85.6933 2.7164 -1.6677 6.5562

JOB |

Energies

Energy Value Units
SCF Done: -746.866972248 Eh
Zero-point correction 0.269158 Eh
Thermal correction to Energy 0.286555 Eh
Thermal correction to Enthalpy 0.287499 Eh
Thermal correction to Gibbs Free Energy 0.219091 Eh
Sum of electronic and zero-point Energies -746.597814 Eh
Sum of electronic and thermal Energies -746.580418 Eh
Sum of electronic and thermal Enthalpies -746.579473 Eh
Sum of electronic and thermal Free Energies -746.647881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2948 0.5167 0.6641 0.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8697 -87.8542 -96.5654 2.8386 1.0979 -8.5609

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