GENERAL INFO

Title: 000097393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -708.430815798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1573 0.5363 -0.7951 0.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7015 -95.9692 -99.2606 3.8722 1.6154 2.9091

JOB |

Energies

Energy Value Units
SCF Done: -708.430809173 Eh
Zero-point correction 0.237383 Eh
Thermal correction to Energy 0.251396 Eh
Thermal correction to Enthalpy 0.252340 Eh
Thermal correction to Gibbs Free Energy 0.194084 Eh
Sum of electronic and zero-point Energies -708.193426 Eh
Sum of electronic and thermal Energies -708.179414 Eh
Sum of electronic and thermal Enthalpies -708.178469 Eh
Sum of electronic and thermal Free Energies -708.236725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2068 -0.7286 -0.6089 0.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2809 -98.5699 -97.0707 2.3515 -2.8403 -3.0874

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