GENERAL INFO

Title: 000020313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 1
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: -904.588527005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 -1.9113 4.4506 4.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5640 -127.9767 -127.7111 9.0169 -13.6955 4.2113

JOB |

Energies

Energy Value Units
SCF Done: -904.588449671 Eh
Zero-point correction 0.377477 Eh
Thermal correction to Energy 0.397635 Eh
Thermal correction to Enthalpy 0.398579 Eh
Thermal correction to Gibbs Free Energy 0.327880 Eh
Sum of electronic and zero-point Energies -904.210973 Eh
Sum of electronic and thermal Energies -904.190815 Eh
Sum of electronic and thermal Enthalpies -904.189870 Eh
Sum of electronic and thermal Free Energies -904.260570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1647 1.9602 4.4261 4.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4158 -125.5831 -128.5316 8.8228 13.1992 -2.5653

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