GENERAL INFO

Title: 000134434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 N 1 O 1
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: -1092.56816279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5293 1.1743 0.5075 2.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5171 -146.9520 -152.0932 -12.2258 -4.8001 3.5063

JOB |

Energies

Energy Value Units
SCF Done: -1092.56816817 Eh
Zero-point correction 0.363439 Eh
Thermal correction to Energy 0.384290 Eh
Thermal correction to Enthalpy 0.385234 Eh
Thermal correction to Gibbs Free Energy 0.313471 Eh
Sum of electronic and zero-point Energies -1092.204729 Eh
Sum of electronic and thermal Energies -1092.183878 Eh
Sum of electronic and thermal Enthalpies -1092.182934 Eh
Sum of electronic and thermal Free Energies -1092.254697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5455 1.1198 -0.5491 2.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7405 -146.3811 -152.2825 11.9837 -4.7679 -3.3840

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