GENERAL INFO

Title: 000027480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -745.730087731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 -3.3801 1.5656 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7405 -96.4938 -96.5367 5.6895 -5.2457 3.0910

JOB |

Energies

Energy Value Units
SCF Done: -745.730079360 Eh
Zero-point correction 0.250023 Eh
Thermal correction to Energy 0.265657 Eh
Thermal correction to Enthalpy 0.266601 Eh
Thermal correction to Gibbs Free Energy 0.206518 Eh
Sum of electronic and zero-point Energies -745.480056 Eh
Sum of electronic and thermal Energies -745.464423 Eh
Sum of electronic and thermal Enthalpies -745.463478 Eh
Sum of electronic and thermal Free Energies -745.523562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5526 3.3851 1.5961 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3051 -96.8653 -96.9563 4.8575 5.1262 -3.6629

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