GENERAL INFO

Title: 000174949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104204
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: -707.702014487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0429 0.2683 -2.4145 2.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8813 -79.2615 -97.2368 3.1958 0.6303 -1.1516

JOB |

Energies

Energy Value Units
SCF Done: -707.701956314 Eh
Zero-point correction 0.244721 Eh
Thermal correction to Energy 0.259729 Eh
Thermal correction to Enthalpy 0.260673 Eh
Thermal correction to Gibbs Free Energy 0.200359 Eh
Sum of electronic and zero-point Energies -707.457236 Eh
Sum of electronic and thermal Energies -707.442227 Eh
Sum of electronic and thermal Enthalpies -707.441283 Eh
Sum of electronic and thermal Free Energies -707.501598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 -0.1509 -2.4246 2.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6549 -79.6459 -96.9084 3.3475 0.0607 1.8442

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