GENERAL INFO

Title: 000029488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.710029052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0319 1.3730 -0.1844 1.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5786 -80.8226 -91.2656 14.6343 -3.7443 -4.3420

JOB |

Energies

Energy Value Units
SCF Done: -707.710041363 Eh
Zero-point correction 0.242606 Eh
Thermal correction to Energy 0.257939 Eh
Thermal correction to Enthalpy 0.258884 Eh
Thermal correction to Gibbs Free Energy 0.199304 Eh
Sum of electronic and zero-point Energies -707.467435 Eh
Sum of electronic and thermal Energies -707.452102 Eh
Sum of electronic and thermal Enthalpies -707.451158 Eh
Sum of electronic and thermal Free Energies -707.510737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9126 -1.4423 0.2695 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1681 -77.0539 -92.7495 15.1355 -1.3891 0.0442

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