GENERAL INFO

Title: 000040929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1127.53419741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5566 1.2153 -0.0871 1.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7753 -126.2716 -147.8957 3.0584 -5.5578 7.3055

JOB |

Energies

Energy Value Units
SCF Done: -1127.53415669 Eh
Zero-point correction 0.331508 Eh
Thermal correction to Energy 0.353063 Eh
Thermal correction to Enthalpy 0.354007 Eh
Thermal correction to Gibbs Free Energy 0.278977 Eh
Sum of electronic and zero-point Energies -1127.202649 Eh
Sum of electronic and thermal Energies -1127.181094 Eh
Sum of electronic and thermal Enthalpies -1127.180149 Eh
Sum of electronic and thermal Free Energies -1127.255179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8862 -1.0016 0.0797 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1320 -126.3430 -147.5724 4.1522 7.1458 4.8894

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