GENERAL INFO

Title: 000214013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO
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: -1017.54089278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1569 0.9614 -0.0748 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9359 -133.7406 -145.7006 -9.0122 -5.2294 5.9426

JOB |

Energies

Energy Value Units
SCF Done: -1017.54087287 Eh
Zero-point correction 0.372962 Eh
Thermal correction to Energy 0.394010 Eh
Thermal correction to Enthalpy 0.394954 Eh
Thermal correction to Gibbs Free Energy 0.321470 Eh
Sum of electronic and zero-point Energies -1017.167911 Eh
Sum of electronic and thermal Energies -1017.146863 Eh
Sum of electronic and thermal Enthalpies -1017.145919 Eh
Sum of electronic and thermal Free Energies -1017.219403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1254 -0.9980 -0.0804 1.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5852 -133.9003 -146.4088 -9.3315 4.8655 -5.0618

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