GENERAL INFO

Title: 000036283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23887
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: -746.931181371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1770 -0.1017 2.0789 2.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4333 -94.4793 -87.5955 4.3193 -8.1226 3.0989

JOB |

Energies

Energy Value Units
SCF Done: -746.931182568 Eh
Zero-point correction 0.273836 Eh
Thermal correction to Energy 0.289183 Eh
Thermal correction to Enthalpy 0.290127 Eh
Thermal correction to Gibbs Free Energy 0.231351 Eh
Sum of electronic and zero-point Energies -746.657346 Eh
Sum of electronic and thermal Energies -746.641999 Eh
Sum of electronic and thermal Enthalpies -746.641055 Eh
Sum of electronic and thermal Free Energies -746.699832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2467 1.1943 1.6959 2.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8817 -95.5679 -87.2535 8.2111 5.1512 1.3730

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