GENERAL INFO

Title: 000077268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.047832950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3853 -1.8597 4.5231 4.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3004 -85.0263 -104.9782 2.4478 2.7063 -0.4241

JOB |

Energies

Energy Value Units
SCF Done: -711.047835528 Eh
Zero-point correction 0.294731 Eh
Thermal correction to Energy 0.312386 Eh
Thermal correction to Enthalpy 0.313331 Eh
Thermal correction to Gibbs Free Energy 0.247578 Eh
Sum of electronic and zero-point Energies -710.753104 Eh
Sum of electronic and thermal Energies -710.735449 Eh
Sum of electronic and thermal Enthalpies -710.734505 Eh
Sum of electronic and thermal Free Energies -710.800258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8566 2.3373 4.2265 4.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2198 -86.3396 -105.7723 2.2273 -2.8063 -2.1820

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