GENERAL INFO

Title: 000147462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 3
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: -781.361821341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4415 -1.5211 -0.7534 2.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9616 -91.5271 -98.4520 6.9943 -2.6425 -7.0088

JOB |

Energies

Energy Value Units
SCF Done: -781.361804605 Eh
Zero-point correction 0.212843 Eh
Thermal correction to Energy 0.225989 Eh
Thermal correction to Enthalpy 0.226933 Eh
Thermal correction to Gibbs Free Energy 0.173505 Eh
Sum of electronic and zero-point Energies -781.148961 Eh
Sum of electronic and thermal Energies -781.135816 Eh
Sum of electronic and thermal Enthalpies -781.134872 Eh
Sum of electronic and thermal Free Energies -781.188300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2927 -1.6403 -0.7726 2.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0255 -91.7267 -98.1932 6.3114 -3.3290 -7.1272

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