GENERAL INFO

Title: 000077157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48258
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: -1054.95963205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2087 1.0853 -0.5573 3.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9550 -132.4604 -140.7182 0.1510 0.9252 -1.7826

JOB |

Energies

Energy Value Units
SCF Done: -1054.95964405 Eh
Zero-point correction 0.385923 Eh
Thermal correction to Energy 0.408069 Eh
Thermal correction to Enthalpy 0.409013 Eh
Thermal correction to Gibbs Free Energy 0.332240 Eh
Sum of electronic and zero-point Energies -1054.573721 Eh
Sum of electronic and thermal Energies -1054.551575 Eh
Sum of electronic and thermal Enthalpies -1054.550631 Eh
Sum of electronic and thermal Free Energies -1054.627404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0822 1.4230 -0.5086 3.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1002 -132.4155 -140.8776 -0.1868 0.7253 -1.4093

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