GENERAL INFO

Title: 000016403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.754133218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 2.6682 -0.4331 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9311 -91.3292 -92.1505 -1.9968 -2.0512 2.0273

JOB |

Energies

Energy Value Units
SCF Done: -671.754099543 Eh
Zero-point correction 0.265688 Eh
Thermal correction to Energy 0.280979 Eh
Thermal correction to Enthalpy 0.281923 Eh
Thermal correction to Gibbs Free Energy 0.222206 Eh
Sum of electronic and zero-point Energies -671.488411 Eh
Sum of electronic and thermal Energies -671.473120 Eh
Sum of electronic and thermal Enthalpies -671.472176 Eh
Sum of electronic and thermal Free Energies -671.531894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1035 -2.7382 -0.1083 2.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6457 -91.3832 -91.8759 1.6711 1.5909 -2.2887

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