GENERAL INFO

Title: 000274257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO
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: -901.134909948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2417 -3.6096 1.3356 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2638 -112.8070 -132.9159 -21.7311 5.1161 3.7828

JOB |

Energies

Energy Value Units
SCF Done: -901.134849440 Eh
Zero-point correction 0.311004 Eh
Thermal correction to Energy 0.328961 Eh
Thermal correction to Enthalpy 0.329905 Eh
Thermal correction to Gibbs Free Energy 0.263160 Eh
Sum of electronic and zero-point Energies -900.823846 Eh
Sum of electronic and thermal Energies -900.805889 Eh
Sum of electronic and thermal Enthalpies -900.804945 Eh
Sum of electronic and thermal Free Energies -900.871690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2361 -3.2880 -2.0015 3.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0076 -112.8675 -133.2652 19.9218 9.2936 0.4951

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