GENERAL INFO

Title: 000236960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO
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: -903.546518784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3624 2.8190 -0.0008 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4256 -128.9002 -136.5423 -1.0117 0.0013 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -903.546507133 Eh
Zero-point correction 0.354757 Eh
Thermal correction to Energy 0.373783 Eh
Thermal correction to Enthalpy 0.374727 Eh
Thermal correction to Gibbs Free Energy 0.307958 Eh
Sum of electronic and zero-point Energies -903.191750 Eh
Sum of electronic and thermal Energies -903.172724 Eh
Sum of electronic and thermal Enthalpies -903.171780 Eh
Sum of electronic and thermal Free Energies -903.238549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3288 -2.8584 0.0000 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3129 -128.9930 -136.5419 -1.0486 0.0009 -0.0006

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