GENERAL INFO

Title: 000017801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -784.576133344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3931 5.2875 -0.2823 5.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7614 -107.2164 -113.0007 -14.3469 0.7681 -0.4481

JOB |

Energies

Energy Value Units
SCF Done: -784.576133283 Eh
Zero-point correction 0.252022 Eh
Thermal correction to Energy 0.265957 Eh
Thermal correction to Enthalpy 0.266901 Eh
Thermal correction to Gibbs Free Energy 0.211236 Eh
Sum of electronic and zero-point Energies -784.324111 Eh
Sum of electronic and thermal Energies -784.310176 Eh
Sum of electronic and thermal Enthalpies -784.309232 Eh
Sum of electronic and thermal Free Energies -784.364897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 5.3058 -0.2507 5.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1593 -107.8186 -112.9931 -13.7930 0.7354 -0.5234

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