GENERAL INFO

Title: 000124844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90558
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: -671.753790048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4299 -0.8090 -0.8308 1.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3608 -87.5139 -92.1934 -9.2483 0.2026 -1.6549

JOB |

Energies

Energy Value Units
SCF Done: -671.753729438 Eh
Zero-point correction 0.267830 Eh
Thermal correction to Energy 0.283126 Eh
Thermal correction to Enthalpy 0.284070 Eh
Thermal correction to Gibbs Free Energy 0.223628 Eh
Sum of electronic and zero-point Energies -671.485900 Eh
Sum of electronic and thermal Energies -671.470604 Eh
Sum of electronic and thermal Enthalpies -671.469660 Eh
Sum of electronic and thermal Free Energies -671.530101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4837 -0.8636 -0.7420 1.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6800 -88.6209 -91.7830 -8.8064 1.4362 -2.1059

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