GENERAL INFO

Title: 000209909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1129.89864611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2131 0.3424 -0.3202 2.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1412 -137.8332 -149.5672 -1.5659 -1.3495 5.1087

JOB |

Energies

Energy Value Units
SCF Done: -1129.89863593 Eh
Zero-point correction 0.373317 Eh
Thermal correction to Energy 0.397259 Eh
Thermal correction to Enthalpy 0.398203 Eh
Thermal correction to Gibbs Free Energy 0.317282 Eh
Sum of electronic and zero-point Energies -1129.525319 Eh
Sum of electronic and thermal Energies -1129.501377 Eh
Sum of electronic and thermal Enthalpies -1129.500433 Eh
Sum of electronic and thermal Free Energies -1129.581354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2158 0.2681 -0.3714 2.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5085 -137.7499 -149.8501 -2.0414 -1.5030 4.8197

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