GENERAL INFO

Title: 000296795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.56103193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3984 1.4778 2.2013 7.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2565 -134.5360 -142.1721 9.5920 5.8656 2.5969

JOB |

Energies

Energy Value Units
SCF Done: -1053.56100976 Eh
Zero-point correction 0.348570 Eh
Thermal correction to Energy 0.370309 Eh
Thermal correction to Enthalpy 0.371253 Eh
Thermal correction to Gibbs Free Energy 0.294745 Eh
Sum of electronic and zero-point Energies -1053.212440 Eh
Sum of electronic and thermal Energies -1053.190701 Eh
Sum of electronic and thermal Enthalpies -1053.189757 Eh
Sum of electronic and thermal Free Energies -1053.266264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1222 2.5889 -2.0836 7.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8362 -137.2066 -142.5738 -12.6778 5.5288 -1.4097

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