GENERAL INFO

Title: 000082073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52514
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: -744.589573749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3497 1.3810 -0.0030 1.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8964 -71.7005 -96.8217 -18.0290 0.0056 -0.0247

JOB |

Energies

Energy Value Units
SCF Done: -744.589514182 Eh
Zero-point correction 0.227167 Eh
Thermal correction to Energy 0.241860 Eh
Thermal correction to Enthalpy 0.242805 Eh
Thermal correction to Gibbs Free Energy 0.185069 Eh
Sum of electronic and zero-point Energies -744.362347 Eh
Sum of electronic and thermal Energies -744.347654 Eh
Sum of electronic and thermal Enthalpies -744.346710 Eh
Sum of electronic and thermal Free Energies -744.404445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4446 1.3527 0.0030 1.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1895 -74.1647 -96.8207 19.7588 0.0079 0.0253

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