GENERAL INFO

Title: 000050958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32605
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: -972.641661568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3864 -4.1336 -0.0004 7.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3368 -117.7894 -137.2075 -19.6159 -0.0038 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -972.641670131 Eh
Zero-point correction 0.251662 Eh
Thermal correction to Energy 0.267431 Eh
Thermal correction to Enthalpy 0.268375 Eh
Thermal correction to Gibbs Free Energy 0.207508 Eh
Sum of electronic and zero-point Energies -972.390008 Eh
Sum of electronic and thermal Energies -972.374239 Eh
Sum of electronic and thermal Enthalpies -972.373295 Eh
Sum of electronic and thermal Free Energies -972.434162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4616 4.0150 0.0004 7.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1755 -116.7562 -137.2073 18.7145 0.0035 0.0011

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