GENERAL INFO

Title: 000116516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -901.135285433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0296 -2.6957 -2.7266 3.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7164 -121.6178 -128.5771 -18.7398 -19.1293 -4.8395

JOB |

Energies

Energy Value Units
SCF Done: -901.135263223 Eh
Zero-point correction 0.311979 Eh
Thermal correction to Energy 0.329669 Eh
Thermal correction to Enthalpy 0.330613 Eh
Thermal correction to Gibbs Free Energy 0.264234 Eh
Sum of electronic and zero-point Energies -900.823284 Eh
Sum of electronic and thermal Energies -900.805594 Eh
Sum of electronic and thermal Enthalpies -900.804650 Eh
Sum of electronic and thermal Free Energies -900.871029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1385 2.2702 3.0870 3.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2046 -120.3322 -127.8044 15.4086 21.5505 -2.8742

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