GENERAL INFO

Title: 000113005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.809567678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8510 -3.2338 0.4316 9.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8966 -77.2430 -94.5872 -13.1271 3.6115 -9.7518

JOB |

Energies

Energy Value Units
SCF Done: -708.809544675 Eh
Zero-point correction 0.250133 Eh
Thermal correction to Energy 0.264654 Eh
Thermal correction to Enthalpy 0.265598 Eh
Thermal correction to Gibbs Free Energy 0.208243 Eh
Sum of electronic and zero-point Energies -708.559412 Eh
Sum of electronic and thermal Energies -708.544891 Eh
Sum of electronic and thermal Enthalpies -708.543947 Eh
Sum of electronic and thermal Free Energies -708.601301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3527 2.7674 0.4857 8.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3304 -73.7199 -99.0360 11.5798 0.7973 -1.0893

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