GENERAL INFO

Title: 000155788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 2
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: -670.620440771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9152 0.7277 0.0004 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4053 -99.1323 -89.7244 6.9380 0.0029 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -670.620441188 Eh
Zero-point correction 0.248584 Eh
Thermal correction to Energy 0.261907 Eh
Thermal correction to Enthalpy 0.262851 Eh
Thermal correction to Gibbs Free Energy 0.207645 Eh
Sum of electronic and zero-point Energies -670.371857 Eh
Sum of electronic and thermal Energies -670.358534 Eh
Sum of electronic and thermal Enthalpies -670.357590 Eh
Sum of electronic and thermal Free Energies -670.412796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9103 -0.7405 0.0002 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6250 -99.3025 -89.7245 6.9529 -0.0006 -0.0001

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