GENERAL INFO

Title: 000129512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67133
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: -744.555614399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5173 0.0280 0.7807 1.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9936 -97.6334 -94.1405 0.1873 2.0550 -4.0252

JOB |

Energies

Energy Value Units
SCF Done: -744.555621983 Eh
Zero-point correction 0.228245 Eh
Thermal correction to Energy 0.243242 Eh
Thermal correction to Enthalpy 0.244187 Eh
Thermal correction to Gibbs Free Energy 0.184848 Eh
Sum of electronic and zero-point Energies -744.327377 Eh
Sum of electronic and thermal Energies -744.312380 Eh
Sum of electronic and thermal Enthalpies -744.311435 Eh
Sum of electronic and thermal Free Energies -744.370774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4609 0.5600 0.6815 1.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0263 -99.8978 -91.3481 3.0536 1.9164 0.0070

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