GENERAL INFO

Title: 000003436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -856.986145397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6304 -2.0400 -1.1235 19.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.3736 -114.2066 -113.0420 23.6852 5.9189 4.3686

JOB |

Energies

Energy Value Units
SCF Done: -856.986140652 Eh
Zero-point correction 0.210227 Eh
Thermal correction to Energy 0.225403 Eh
Thermal correction to Enthalpy 0.226347 Eh
Thermal correction to Gibbs Free Energy 0.164549 Eh
Sum of electronic and zero-point Energies -856.775914 Eh
Sum of electronic and thermal Energies -856.760738 Eh
Sum of electronic and thermal Enthalpies -856.759794 Eh
Sum of electronic and thermal Free Energies -856.821592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.5534 -1.1597 1.6949 19.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6743 -112.6914 -113.3757 -17.2308 9.1068 -4.3323

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