GENERAL INFO

Title: 000013768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 3
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: -977.635737430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1034 -0.4083 0.9585 3.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7887 -121.0282 -128.6463 -3.3721 -6.2098 3.8907

JOB |

Energies

Energy Value Units
SCF Done: -977.635793731 Eh
Zero-point correction 0.349515 Eh
Thermal correction to Energy 0.371336 Eh
Thermal correction to Enthalpy 0.372281 Eh
Thermal correction to Gibbs Free Energy 0.294832 Eh
Sum of electronic and zero-point Energies -977.286278 Eh
Sum of electronic and thermal Energies -977.264457 Eh
Sum of electronic and thermal Enthalpies -977.263513 Eh
Sum of electronic and thermal Free Energies -977.340962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9971 0.9433 0.9179 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3854 -121.8282 -129.6378 -2.7060 5.7287 -1.8036

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