GENERAL INFO

Title: 000049997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1131.02614247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8318 -0.8704 3.5440 4.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6864 -142.3025 -167.0296 2.7823 1.1424 -2.1433

JOB |

Energies

Energy Value Units
SCF Done: -1131.02615081 Eh
Zero-point correction 0.391085 Eh
Thermal correction to Energy 0.416989 Eh
Thermal correction to Enthalpy 0.417934 Eh
Thermal correction to Gibbs Free Energy 0.331298 Eh
Sum of electronic and zero-point Energies -1130.635065 Eh
Sum of electronic and thermal Energies -1130.609161 Eh
Sum of electronic and thermal Enthalpies -1130.608217 Eh
Sum of electronic and thermal Free Energies -1130.694853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3832 1.1730 -3.7793 4.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4658 -142.5658 -166.5610 -2.3407 2.7521 -0.1204

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