GENERAL INFO

Title: 000299361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO3
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: -1132.26419035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2473 1.1162 0.4993 2.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9583 -144.9519 -148.7486 2.3039 6.5363 -5.0770

JOB |

Energies

Energy Value Units
SCF Done: -1132.26416686 Eh
Zero-point correction 0.423051 Eh
Thermal correction to Energy 0.445618 Eh
Thermal correction to Enthalpy 0.446563 Eh
Thermal correction to Gibbs Free Energy 0.369460 Eh
Sum of electronic and zero-point Energies -1131.841116 Eh
Sum of electronic and thermal Energies -1131.818548 Eh
Sum of electronic and thermal Enthalpies -1131.817604 Eh
Sum of electronic and thermal Free Energies -1131.894707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0800 1.3269 0.6774 2.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3768 -143.3003 -150.7076 -0.6396 7.2259 -3.0519

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