GENERAL INFO

Title: 000155713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95871
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: -745.779431673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 0.9133 -2.9857 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8399 -94.2531 -98.3950 -9.6814 3.5396 2.8126

JOB |

Energies

Energy Value Units
SCF Done: -745.779463589 Eh
Zero-point correction 0.249750 Eh
Thermal correction to Energy 0.265886 Eh
Thermal correction to Enthalpy 0.266830 Eh
Thermal correction to Gibbs Free Energy 0.205321 Eh
Sum of electronic and zero-point Energies -745.529713 Eh
Sum of electronic and thermal Energies -745.513578 Eh
Sum of electronic and thermal Enthalpies -745.512633 Eh
Sum of electronic and thermal Free Energies -745.574143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4271 1.4122 2.7732 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4956 -95.7938 -97.9632 9.8057 2.2061 -3.2457

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