GENERAL INFO

Title: 000144516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 1
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: -631.049121129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6940 -4.3088 -1.1381 5.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9318 -82.9001 -86.0234 -3.3333 -12.4506 -7.5523

JOB |

Energies

Energy Value Units
SCF Done: -631.049150306 Eh
Zero-point correction 0.203217 Eh
Thermal correction to Energy 0.215281 Eh
Thermal correction to Enthalpy 0.216225 Eh
Thermal correction to Gibbs Free Energy 0.164832 Eh
Sum of electronic and zero-point Energies -630.845933 Eh
Sum of electronic and thermal Energies -630.833870 Eh
Sum of electronic and thermal Enthalpies -630.832926 Eh
Sum of electronic and thermal Free Energies -630.884318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6598 -4.3247 1.1865 5.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6423 -83.7065 -86.8170 3.9757 -13.1423 7.8094

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