GENERAL INFO

Title: 000274871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.845081164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8741 4.4061 0.1446 7.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4922 -88.6155 -103.1675 10.3814 0.3633 0.3352

JOB |

Energies

Energy Value Units
SCF Done: -710.845087370 Eh
Zero-point correction 0.282940 Eh
Thermal correction to Energy 0.298508 Eh
Thermal correction to Enthalpy 0.299452 Eh
Thermal correction to Gibbs Free Energy 0.240113 Eh
Sum of electronic and zero-point Energies -710.562148 Eh
Sum of electronic and thermal Energies -710.546580 Eh
Sum of electronic and thermal Enthalpies -710.545636 Eh
Sum of electronic and thermal Free Energies -710.604974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8012 4.5027 0.1043 7.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6887 -89.4786 -103.1675 11.3138 0.2647 0.3068

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