GENERAL INFO

Title: 000003971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -993.463295074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6626 -6.6883 -0.6066 6.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4215 -149.0873 -134.9738 8.4656 10.1259 2.5645

JOB |

Energies

Energy Value Units
SCF Done: -993.463251102 Eh
Zero-point correction 0.328707 Eh
Thermal correction to Energy 0.347618 Eh
Thermal correction to Enthalpy 0.348562 Eh
Thermal correction to Gibbs Free Energy 0.280225 Eh
Sum of electronic and zero-point Energies -993.134544 Eh
Sum of electronic and thermal Energies -993.115633 Eh
Sum of electronic and thermal Enthalpies -993.114689 Eh
Sum of electronic and thermal Free Energies -993.183026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7752 -6.6699 0.4738 6.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1785 -149.8256 -136.5372 -7.2046 7.5040 -1.7246

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