GENERAL INFO

Title: 000281028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO
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: -941.513316505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0565 -0.1773 -0.0807 3.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9909 -133.3121 -123.7143 -1.8719 -5.1027 -1.1288

JOB |

Energies

Energy Value Units
SCF Done: -941.513424910 Eh
Zero-point correction 0.361629 Eh
Thermal correction to Energy 0.381847 Eh
Thermal correction to Enthalpy 0.382791 Eh
Thermal correction to Gibbs Free Energy 0.311410 Eh
Sum of electronic and zero-point Energies -941.151796 Eh
Sum of electronic and thermal Energies -941.131578 Eh
Sum of electronic and thermal Enthalpies -941.130634 Eh
Sum of electronic and thermal Free Energies -941.202015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0281 -0.3876 -0.2416 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8654 -132.9060 -125.1484 1.5405 -5.9622 1.5308

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