GENERAL INFO

Title: 000108472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 1
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: -902.275244044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 -1.0395 -0.4843 1.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2307 -127.9976 -121.6643 6.6318 -6.7766 4.4990

JOB |

Energies

Energy Value Units
SCF Done: -902.275264691 Eh
Zero-point correction 0.333363 Eh
Thermal correction to Energy 0.352313 Eh
Thermal correction to Enthalpy 0.353257 Eh
Thermal correction to Gibbs Free Energy 0.285070 Eh
Sum of electronic and zero-point Energies -901.941902 Eh
Sum of electronic and thermal Energies -901.922952 Eh
Sum of electronic and thermal Enthalpies -901.922008 Eh
Sum of electronic and thermal Free Energies -901.990194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 1.0643 -0.4252 1.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9744 -127.5163 -122.3278 6.1063 7.0669 -4.9814

Report data Creative Commons License
This HTML file Creative Commons License