GENERAL INFO

Title: 000070034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -634.687050576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3695 -2.8200 0.2475 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1589 -91.4897 -92.8958 -3.5271 -2.3096 -0.5266

JOB |

Energies

Energy Value Units
SCF Done: -634.687061479 Eh
Zero-point correction 0.270945 Eh
Thermal correction to Energy 0.285171 Eh
Thermal correction to Enthalpy 0.286115 Eh
Thermal correction to Gibbs Free Energy 0.227596 Eh
Sum of electronic and zero-point Energies -634.416116 Eh
Sum of electronic and thermal Energies -634.401891 Eh
Sum of electronic and thermal Enthalpies -634.400947 Eh
Sum of electronic and thermal Free Energies -634.459466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3496 2.8170 0.3036 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0233 -91.4832 -92.9325 -4.1763 1.9598 0.5557

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