GENERAL INFO

Title: 000034412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 N 2 O 5
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: -1369.83771961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1063 2.5500 -0.1471 4.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6076 -153.7306 -180.9503 13.2312 1.2985 -0.5002

JOB |

Energies

Energy Value Units
SCF Done: -1369.83772568 Eh
Zero-point correction 0.336871 Eh
Thermal correction to Energy 0.361534 Eh
Thermal correction to Enthalpy 0.362478 Eh
Thermal correction to Gibbs Free Energy 0.279200 Eh
Sum of electronic and zero-point Energies -1369.500855 Eh
Sum of electronic and thermal Energies -1369.476192 Eh
Sum of electronic and thermal Enthalpies -1369.475248 Eh
Sum of electronic and thermal Free Energies -1369.558526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3518 2.1090 -0.0442 4.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7576 -150.2038 -180.8519 16.9374 2.5294 1.7713

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