GENERAL INFO

Title: 000157658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1054.98973886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4020 2.1795 0.8545 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6667 -149.6792 -139.7303 -9.2464 0.1734 -12.6900

JOB |

Energies

Energy Value Units
SCF Done: -1054.98973301 Eh
Zero-point correction 0.381415 Eh
Thermal correction to Energy 0.406022 Eh
Thermal correction to Enthalpy 0.406966 Eh
Thermal correction to Gibbs Free Energy 0.324254 Eh
Sum of electronic and zero-point Energies -1054.608318 Eh
Sum of electronic and thermal Energies -1054.583711 Eh
Sum of electronic and thermal Enthalpies -1054.582767 Eh
Sum of electronic and thermal Free Energies -1054.665479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2749 -2.2217 0.7933 2.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2786 -157.1379 -132.0475 8.7477 -6.3409 3.3677

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