GENERAL INFO

Title: 000147339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -631.085768804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3692 -3.4333 -2.1155 4.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8227 -77.8381 -91.1093 -2.7757 8.0649 -2.2429

JOB |

Energies

Energy Value Units
SCF Done: -631.085777710 Eh
Zero-point correction 0.205431 Eh
Thermal correction to Energy 0.216402 Eh
Thermal correction to Enthalpy 0.217346 Eh
Thermal correction to Gibbs Free Energy 0.168590 Eh
Sum of electronic and zero-point Energies -630.880346 Eh
Sum of electronic and thermal Energies -630.869376 Eh
Sum of electronic and thermal Enthalpies -630.868431 Eh
Sum of electronic and thermal Free Energies -630.917188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4079 -3.4143 -2.1387 4.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9869 -78.0522 -91.0888 -2.9773 7.8630 -2.3466

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