GENERAL INFO

Title: 000023812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15846
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: -634.696091514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2735 2.8044 0.1565 2.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7203 -93.7120 -90.6539 0.9083 -1.2968 1.2513

JOB |

Energies

Energy Value Units
SCF Done: -634.696035314 Eh
Zero-point correction 0.270360 Eh
Thermal correction to Energy 0.284639 Eh
Thermal correction to Enthalpy 0.285583 Eh
Thermal correction to Gibbs Free Energy 0.228077 Eh
Sum of electronic and zero-point Energies -634.425676 Eh
Sum of electronic and thermal Energies -634.411396 Eh
Sum of electronic and thermal Enthalpies -634.410452 Eh
Sum of electronic and thermal Free Energies -634.467958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2822 -2.7890 0.3264 2.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5641 -93.9794 -90.5642 1.4201 0.9405 -1.0274

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