GENERAL INFO

Title: 000136367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 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: -956.343904386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7538 -3.3977 3.0993 4.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9833 -123.5776 -138.2126 3.2351 -6.6724 1.3017

JOB |

Energies

Energy Value Units
SCF Done: -956.343793301 Eh
Zero-point correction 0.326749 Eh
Thermal correction to Energy 0.345478 Eh
Thermal correction to Enthalpy 0.346422 Eh
Thermal correction to Gibbs Free Energy 0.277744 Eh
Sum of electronic and zero-point Energies -956.017044 Eh
Sum of electronic and thermal Energies -955.998315 Eh
Sum of electronic and thermal Enthalpies -955.997371 Eh
Sum of electronic and thermal Free Energies -956.066049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2247 3.9671 -2.4357 4.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5154 -125.8713 -138.1590 -3.3307 3.2774 5.0421

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