GENERAL INFO

Title: 000052684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 1
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: -595.448626121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1740 2.4116 2.4099 4.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1827 -86.8209 -82.5196 -0.7844 7.7957 -1.1512

JOB |

Energies

Energy Value Units
SCF Done: -595.448657314 Eh
Zero-point correction 0.242192 Eh
Thermal correction to Energy 0.255446 Eh
Thermal correction to Enthalpy 0.256390 Eh
Thermal correction to Gibbs Free Energy 0.201967 Eh
Sum of electronic and zero-point Energies -595.206465 Eh
Sum of electronic and thermal Energies -595.193211 Eh
Sum of electronic and thermal Enthalpies -595.192267 Eh
Sum of electronic and thermal Free Energies -595.246690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8806 -3.4236 -1.0456 4.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8233 -86.5398 -83.2141 -3.7391 -6.3551 1.3256

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