GENERAL INFO

Title: 000276423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.545285327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1135 -1.3831 1.6243 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3243 -78.3541 -93.8140 -3.4676 7.1869 3.9969

JOB |

Energies

Energy Value Units
SCF Done: -706.545333690 Eh
Zero-point correction 0.220747 Eh
Thermal correction to Energy 0.235713 Eh
Thermal correction to Enthalpy 0.236657 Eh
Thermal correction to Gibbs Free Energy 0.178816 Eh
Sum of electronic and zero-point Energies -706.324586 Eh
Sum of electronic and thermal Energies -706.309621 Eh
Sum of electronic and thermal Enthalpies -706.308677 Eh
Sum of electronic and thermal Free Energies -706.366518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3203 -0.8057 -1.7270 3.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4070 -77.1789 -94.4835 2.1037 6.9499 -3.4228

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