GENERAL INFO

Title: 000031071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -783.554980866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8259 -2.9698 -1.9784 3.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7626 -99.5977 -106.5455 -2.7694 -8.7674 -0.1469

JOB |

Energies

Energy Value Units
SCF Done: -783.554969417 Eh
Zero-point correction 0.240264 Eh
Thermal correction to Energy 0.255536 Eh
Thermal correction to Enthalpy 0.256480 Eh
Thermal correction to Gibbs Free Energy 0.197545 Eh
Sum of electronic and zero-point Energies -783.314705 Eh
Sum of electronic and thermal Energies -783.299433 Eh
Sum of electronic and thermal Enthalpies -783.298489 Eh
Sum of electronic and thermal Free Energies -783.357424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7720 2.9764 1.9901 3.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9578 -99.1587 -106.8170 2.7370 8.2395 0.1130

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