GENERAL INFO

Title: 000239006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3
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: -745.774717899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7989 5.0108 0.4594 5.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7180 -99.2504 -87.5440 4.3815 -1.6129 -1.9969

JOB |

Energies

Energy Value Units
SCF Done: -745.774704218 Eh
Zero-point correction 0.249697 Eh
Thermal correction to Energy 0.266036 Eh
Thermal correction to Enthalpy 0.266980 Eh
Thermal correction to Gibbs Free Energy 0.201200 Eh
Sum of electronic and zero-point Energies -745.525008 Eh
Sum of electronic and thermal Energies -745.508669 Eh
Sum of electronic and thermal Enthalpies -745.507724 Eh
Sum of electronic and thermal Free Energies -745.573505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1527 -5.6331 -0.3006 5.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7423 -101.7759 -87.2386 4.9397 -1.4134 -1.2474

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