GENERAL INFO

Title: 000060618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45450
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: -1131.10849635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5069 -0.6471 0.8925 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7581 -148.6029 -159.7747 -1.9527 -7.6365 7.7994

JOB |

Energies

Energy Value Units
SCF Done: -1131.10840689 Eh
Zero-point correction 0.398435 Eh
Thermal correction to Energy 0.420982 Eh
Thermal correction to Enthalpy 0.421926 Eh
Thermal correction to Gibbs Free Energy 0.345160 Eh
Sum of electronic and zero-point Energies -1130.709972 Eh
Sum of electronic and thermal Energies -1130.687425 Eh
Sum of electronic and thermal Enthalpies -1130.686481 Eh
Sum of electronic and thermal Free Energies -1130.763247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5765 0.3972 0.8394 2.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4079 -148.4311 -159.4551 -3.4092 6.3753 -8.7782

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