GENERAL INFO

Title: 000043000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 2
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: -837.690290927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4103 3.2364 1.9070 5.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1989 -111.0418 -107.7922 -15.1668 -0.7128 2.5989

JOB |

Energies

Energy Value Units
SCF Done: -837.690270266 Eh
Zero-point correction 0.236971 Eh
Thermal correction to Energy 0.252279 Eh
Thermal correction to Enthalpy 0.253223 Eh
Thermal correction to Gibbs Free Energy 0.194300 Eh
Sum of electronic and zero-point Energies -837.453299 Eh
Sum of electronic and thermal Energies -837.437991 Eh
Sum of electronic and thermal Enthalpies -837.437047 Eh
Sum of electronic and thermal Free Energies -837.495970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7431 -4.1508 -0.9933 5.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2242 -114.5333 -109.3024 13.1904 -2.3124 3.8758

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