GENERAL INFO

Title: 000095674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 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: -834.270796543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8922 3.7808 -0.0006 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5989 -100.5618 -105.4486 15.4219 0.0080 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -834.270805278 Eh
Zero-point correction 0.185332 Eh
Thermal correction to Energy 0.198603 Eh
Thermal correction to Enthalpy 0.199548 Eh
Thermal correction to Gibbs Free Energy 0.144949 Eh
Sum of electronic and zero-point Energies -834.085473 Eh
Sum of electronic and thermal Energies -834.072202 Eh
Sum of electronic and thermal Enthalpies -834.071258 Eh
Sum of electronic and thermal Free Energies -834.125856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8551 -3.8283 0.0006 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2434 -100.3680 -105.4488 -15.4536 -0.0077 -0.0015

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