GENERAL INFO

Title: 000093153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -668.220084955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5952 -0.9391 0.0564 1.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1445 -83.5840 -100.4656 0.6110 -1.0308 6.8737

JOB |

Energies

Energy Value Units
SCF Done: -668.220092660 Eh
Zero-point correction 0.199768 Eh
Thermal correction to Energy 0.213199 Eh
Thermal correction to Enthalpy 0.214143 Eh
Thermal correction to Gibbs Free Energy 0.159644 Eh
Sum of electronic and zero-point Energies -668.020325 Eh
Sum of electronic and thermal Energies -668.006894 Eh
Sum of electronic and thermal Enthalpies -668.005949 Eh
Sum of electronic and thermal Free Energies -668.060448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5408 -0.9212 0.3130 1.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2705 -90.8503 -93.1253 -2.3298 -1.1709 -10.7318

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