GENERAL INFO

Title: 000275810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO
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: -865.458295729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4377 1.0340 3.2356 3.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0793 -117.9850 -126.5033 5.4639 7.8849 -0.1174

JOB |

Energies

Energy Value Units
SCF Done: -865.458312340 Eh
Zero-point correction 0.352751 Eh
Thermal correction to Energy 0.370998 Eh
Thermal correction to Enthalpy 0.371943 Eh
Thermal correction to Gibbs Free Energy 0.304190 Eh
Sum of electronic and zero-point Energies -865.105562 Eh
Sum of electronic and thermal Energies -865.087314 Eh
Sum of electronic and thermal Enthalpies -865.086370 Eh
Sum of electronic and thermal Free Energies -865.154123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4356 1.3729 -3.1078 3.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7095 -118.7874 -126.1569 -5.7643 7.9507 0.8652

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