GENERAL INFO

Title: 000085231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -706.648559608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5935 -1.0439 -1.0046 1.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2536 -77.4144 -77.1050 -6.7976 11.1388 -5.5019

JOB |

Energies

Energy Value Units
SCF Done: -706.648516368 Eh
Zero-point correction 0.221210 Eh
Thermal correction to Energy 0.234616 Eh
Thermal correction to Enthalpy 0.235560 Eh
Thermal correction to Gibbs Free Energy 0.178769 Eh
Sum of electronic and zero-point Energies -706.427307 Eh
Sum of electronic and thermal Energies -706.413900 Eh
Sum of electronic and thermal Enthalpies -706.412956 Eh
Sum of electronic and thermal Free Energies -706.469747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0477 0.2073 -1.1092 1.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8029 -74.1417 -83.0730 -10.9091 -1.8645 -0.6373

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