GENERAL INFO

Title: 000152286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1088.22113411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6146 0.1720 2.3603 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3919 -134.0022 -151.1777 7.8030 -3.8520 12.8236

JOB |

Energies

Energy Value Units
SCF Done: -1088.22114221 Eh
Zero-point correction 0.304157 Eh
Thermal correction to Energy 0.323387 Eh
Thermal correction to Enthalpy 0.324331 Eh
Thermal correction to Gibbs Free Energy 0.256363 Eh
Sum of electronic and zero-point Energies -1087.916985 Eh
Sum of electronic and thermal Energies -1087.897755 Eh
Sum of electronic and thermal Enthalpies -1087.896811 Eh
Sum of electronic and thermal Free Energies -1087.964779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6387 0.1460 -2.3557 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2458 -134.2903 -150.7646 -7.9944 -3.6574 -12.9176

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