GENERAL INFO

Title: 000125678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65847
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: -634.708951407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9998 -1.5467 -0.5835 1.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2180 -91.3143 -90.7532 3.2376 3.9578 -1.2348

JOB |

Energies

Energy Value Units
SCF Done: -634.708940158 Eh
Zero-point correction 0.274088 Eh
Thermal correction to Energy 0.286731 Eh
Thermal correction to Enthalpy 0.287676 Eh
Thermal correction to Gibbs Free Energy 0.235797 Eh
Sum of electronic and zero-point Energies -634.434852 Eh
Sum of electronic and thermal Energies -634.422209 Eh
Sum of electronic and thermal Enthalpies -634.421265 Eh
Sum of electronic and thermal Free Energies -634.473143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9479 1.5729 0.6001 1.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8423 -91.4089 -90.8039 -2.5709 -3.8193 -1.3551

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