GENERAL INFO

Title: 000008609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8585
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: -781.447490653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4932 -2.3515 -2.9168 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5522 -99.7170 -99.5606 -6.9234 -7.3054 5.7616

JOB |

Energies

Energy Value Units
SCF Done: -781.447486494 Eh
Zero-point correction 0.212151 Eh
Thermal correction to Energy 0.226447 Eh
Thermal correction to Enthalpy 0.227391 Eh
Thermal correction to Gibbs Free Energy 0.169517 Eh
Sum of electronic and zero-point Energies -781.235336 Eh
Sum of electronic and thermal Energies -781.221039 Eh
Sum of electronic and thermal Enthalpies -781.220095 Eh
Sum of electronic and thermal Free Energies -781.277970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4540 -3.7707 0.1116 4.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1574 -93.1356 -105.3217 10.3085 -0.2078 0.5152

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