GENERAL INFO

Title: 000271410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO
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: -979.627438690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1119 0.5834 -4.0286 4.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7579 -138.6428 -138.5559 0.1215 11.4097 7.4725

JOB |

Energies

Energy Value Units
SCF Done: -979.627444792 Eh
Zero-point correction 0.368345 Eh
Thermal correction to Energy 0.389257 Eh
Thermal correction to Enthalpy 0.390202 Eh
Thermal correction to Gibbs Free Energy 0.313810 Eh
Sum of electronic and zero-point Energies -979.259099 Eh
Sum of electronic and thermal Energies -979.238187 Eh
Sum of electronic and thermal Enthalpies -979.237243 Eh
Sum of electronic and thermal Free Energies -979.313635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2207 1.6812 -3.5014 4.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5511 -143.2439 -137.8951 1.4836 7.1438 7.7420

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