GENERAL INFO

Title: 000112996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 N 2 O 4
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: -1450.67629150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1550 -0.5539 -1.7838 4.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7423 -175.3226 -195.1428 24.7735 -14.4923 3.4375

JOB |

Energies

Energy Value Units
SCF Done: -1450.67629060 Eh
Zero-point correction 0.424438 Eh
Thermal correction to Energy 0.452256 Eh
Thermal correction to Enthalpy 0.453200 Eh
Thermal correction to Gibbs Free Energy 0.364078 Eh
Sum of electronic and zero-point Energies -1450.251853 Eh
Sum of electronic and thermal Energies -1450.224034 Eh
Sum of electronic and thermal Enthalpies -1450.223090 Eh
Sum of electronic and thermal Free Energies -1450.312213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0870 -0.6420 1.9070 4.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0673 -174.8009 -196.6431 -24.1455 -14.5664 -3.4166

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