GENERAL INFO

Title: 000149580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -742.132043639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8323 2.2603 0.5592 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5148 -94.4380 -96.3618 -0.4580 1.2465 -6.5053

JOB |

Energies

Energy Value Units
SCF Done: -742.132037494 Eh
Zero-point correction 0.182818 Eh
Thermal correction to Energy 0.196182 Eh
Thermal correction to Enthalpy 0.197127 Eh
Thermal correction to Gibbs Free Energy 0.141128 Eh
Sum of electronic and zero-point Energies -741.949220 Eh
Sum of electronic and thermal Energies -741.935855 Eh
Sum of electronic and thermal Enthalpies -741.934911 Eh
Sum of electronic and thermal Free Energies -741.990909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8369 -2.2498 0.5859 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0052 -94.3015 -96.5084 -0.2029 -1.3248 6.5103

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