GENERAL INFO

Title: 000089048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -706.500533338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 2.1188 -0.1870 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3966 -84.1352 -89.8801 -14.8752 7.5077 1.9595

JOB |

Energies

Energy Value Units
SCF Done: -706.500484688 Eh
Zero-point correction 0.222294 Eh
Thermal correction to Energy 0.236744 Eh
Thermal correction to Enthalpy 0.237688 Eh
Thermal correction to Gibbs Free Energy 0.180803 Eh
Sum of electronic and zero-point Energies -706.278191 Eh
Sum of electronic and thermal Energies -706.263741 Eh
Sum of electronic and thermal Enthalpies -706.262797 Eh
Sum of electronic and thermal Free Energies -706.319681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 -2.1268 0.0049 2.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7241 -85.0673 -89.9717 -15.2720 -5.5358 -2.8907

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