GENERAL INFO

Title: 000112821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 2
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: -782.337242017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5787 -0.0610 -0.0001 7.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1720 -91.4591 -108.0038 1.5613 0.0288 0.4100

JOB |

Energies

Energy Value Units
SCF Done: -782.337242993 Eh
Zero-point correction 0.219674 Eh
Thermal correction to Energy 0.233852 Eh
Thermal correction to Enthalpy 0.234796 Eh
Thermal correction to Gibbs Free Energy 0.177969 Eh
Sum of electronic and zero-point Energies -782.117569 Eh
Sum of electronic and thermal Energies -782.103391 Eh
Sum of electronic and thermal Enthalpies -782.102447 Eh
Sum of electronic and thermal Free Energies -782.159274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5787 -0.0715 0.0010 7.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9095 -91.4460 -108.0140 -1.4437 -0.0102 -0.0039

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