GENERAL INFO

Title: 000219162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.704418068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 3.8615 0.7958 3.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4254 -88.1502 -95.2619 8.4255 1.4247 0.5434

JOB |

Energies

Energy Value Units
SCF Done: -634.704414887 Eh
Zero-point correction 0.268985 Eh
Thermal correction to Energy 0.284515 Eh
Thermal correction to Enthalpy 0.285459 Eh
Thermal correction to Gibbs Free Energy 0.224346 Eh
Sum of electronic and zero-point Energies -634.435430 Eh
Sum of electronic and thermal Energies -634.419900 Eh
Sum of electronic and thermal Enthalpies -634.418956 Eh
Sum of electronic and thermal Free Energies -634.480069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 3.8087 1.0193 3.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3618 -88.5775 -95.3095 7.5844 1.1960 0.6078

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