GENERAL INFO

Title: 000294890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.576481200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7509 3.8172 -1.6618 4.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7901 -93.6246 -95.4150 -0.9237 -0.4612 2.9551

JOB |

Energies

Energy Value Units
SCF Done: -744.576484920 Eh
Zero-point correction 0.229538 Eh
Thermal correction to Energy 0.243956 Eh
Thermal correction to Enthalpy 0.244900 Eh
Thermal correction to Gibbs Free Energy 0.185456 Eh
Sum of electronic and zero-point Energies -744.346947 Eh
Sum of electronic and thermal Energies -744.332529 Eh
Sum of electronic and thermal Enthalpies -744.331585 Eh
Sum of electronic and thermal Free Energies -744.391029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7269 4.0582 -0.9444 4.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9070 -97.1974 -92.1451 1.0413 -0.4093 -1.4247

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