GENERAL INFO

Title: 000297310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189053
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: -745.743409443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4270 0.1519 3.7139 3.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7446 -89.0376 -102.0723 1.4484 9.4270 1.0005

JOB |

Energies

Energy Value Units
SCF Done: -745.743382811 Eh
Zero-point correction 0.249705 Eh
Thermal correction to Energy 0.265594 Eh
Thermal correction to Enthalpy 0.266539 Eh
Thermal correction to Gibbs Free Energy 0.204610 Eh
Sum of electronic and zero-point Energies -745.493678 Eh
Sum of electronic and thermal Energies -745.477788 Eh
Sum of electronic and thermal Enthalpies -745.476844 Eh
Sum of electronic and thermal Free Energies -745.538773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0804 2.3674 2.8961 3.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5349 -94.6020 -94.2544 -6.5681 -9.2672 -5.3688

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