GENERAL INFO

Title: 000134995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -744.570942410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2489 2.0088 1.3036 2.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6825 -80.5604 -91.1922 -8.5579 14.0904 -4.5568

JOB |

Energies

Energy Value Units
SCF Done: -744.570960946 Eh
Zero-point correction 0.227738 Eh
Thermal correction to Energy 0.242807 Eh
Thermal correction to Enthalpy 0.243751 Eh
Thermal correction to Gibbs Free Energy 0.184251 Eh
Sum of electronic and zero-point Energies -744.343223 Eh
Sum of electronic and thermal Energies -744.328154 Eh
Sum of electronic and thermal Enthalpies -744.327210 Eh
Sum of electronic and thermal Free Energies -744.386710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3101 1.9886 -1.3223 2.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0809 -77.0801 -92.9472 4.5584 12.9505 7.0415

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