GENERAL INFO

Title: 000168159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 O 2
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: -972.639647592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3486 6.2197 -0.0011 6.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3552 -140.2147 -137.2534 -4.3637 0.0039 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -972.639458340 Eh
Zero-point correction 0.251813 Eh
Thermal correction to Energy 0.266647 Eh
Thermal correction to Enthalpy 0.267591 Eh
Thermal correction to Gibbs Free Energy 0.210230 Eh
Sum of electronic and zero-point Energies -972.387646 Eh
Sum of electronic and thermal Energies -972.372812 Eh
Sum of electronic and thermal Enthalpies -972.371867 Eh
Sum of electronic and thermal Free Energies -972.429229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1223 -6.2280 -0.0011 6.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2282 -138.4628 -137.2495 -7.0198 -0.0044 -0.0070

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